Molecule SMILES: [NH3+]CC1(CC1)C([O-])=O
Rotational constants A, B, C (GHz): 2.53918, 2.18851, 1.35949
Dipole moment mu (Debye): 6.1164
Isotropic polarizability alpha (Bohr^3): 64.49
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 923.1943
Zero-point vibrational energy (Hartree): 0.143464
Internal energy at 0 K (Hartree): -401.025499
Internal energy at 298.15 K (Hartree): -401.017714
Enthalpy at 298.15 K (Hartree): -401.01677
Free energy at 298.15 K (Hartree): -401.057573
Heat capacity at 298.15 K (cal/mol K): 29.475
Atomization energy at 0 K (kcal/mol): -1616.5654679671
Atomization energy at 298.15 K (kcal/mol): -1626.7888445951
Atomization enthalpy at 298.15 K (kcal/mol): -1636.2723881121
Atomization free energy at 298.15 K (kcal/mol): -1502.6857621561