Molecule SMILES: CC([NH3+])C1(CC1)C([O-])=O
Rotational constants A, B, C (GHz): 2.04118, 1.56347, 1.20971
Dipole moment mu (Debye): 6.0381
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1138.4502
Zero-point vibrational energy (Hartree): 0.171157
Internal energy at 0 K (Hartree): -440.317664
Internal energy at 298.15 K (Hartree): -440.308515
Enthalpy at 298.15 K (Hartree): -440.307571
Free energy at 298.15 K (Hartree): -440.351278
Heat capacity at 298.15 K (cal/mol K): 35.086
Atomization energy at 0 K (kcal/mol): -1895.7109640901
Atomization energy at 298.15 K (kcal/mol): -1907.7447041831
Atomization enthalpy at 298.15 K (kcal/mol): -1919.0066082061
Atomization free energy at 298.15 K (kcal/mol): -1760.2995419621