Molecule SMILES: [NH3+]C12CC1(CC2)C([O-])=O
Rotational constants A, B, C (GHz): 2.51457, 1.57702, 1.18573
Dipole moment mu (Debye): 6.079
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1072.4608
Zero-point vibrational energy (Hartree): 0.148939
Internal energy at 0 K (Hartree): -439.096372
Internal energy at 298.15 K (Hartree): -439.088257
Enthalpy at 298.15 K (Hartree): -439.087313
Free energy at 298.15 K (Hartree): -439.128832
Heat capacity at 298.15 K (cal/mol K): 31.795
Atomization energy at 0 K (kcal/mol): -1757.1908623761
Atomization energy at 298.15 K (kcal/mol): -1768.0963412871
Atomization enthalpy at 298.15 K (kcal/mol): -1778.1722533001
Atomization free energy at 298.15 K (kcal/mol): -1634.4262566341