Molecule SMILES: [NH3+]C1(CC2CC12)C([O-])=O
Rotational constants A, B, C (GHz): 2.92433, 1.42429, 1.19419
Dipole moment mu (Debye): 4.8279
Isotropic polarizability alpha (Bohr^3): 70.95
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1073.9405
Zero-point vibrational energy (Hartree): 0.148789
Internal energy at 0 K (Hartree): -439.088634
Internal energy at 298.15 K (Hartree): -439.080584
Enthalpy at 298.15 K (Hartree): -439.07964
Free energy at 298.15 K (Hartree): -439.121275
Heat capacity at 298.15 K (cal/mol K): 31.501
Atomization energy at 0 K (kcal/mol): -1752.3351977341
Atomization energy at 298.15 K (kcal/mol): -1763.2814647301
Atomization enthalpy at 298.15 K (kcal/mol): -1773.357376743
Atomization free energy at 298.15 K (kcal/mol): -1629.6841711211