Molecule SMILES: CC12CC1C(CO2)C=O
Rotational constants A, B, C (GHz): 3.1128, 1.1374, 1.10349
Dipole moment mu (Debye): 2.3907
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1198.2047
Zero-point vibrational energy (Hartree): 0.158322
Internal energy at 0 K (Hartree): -423.027735
Internal energy at 298.15 K (Hartree): -423.019151
Enthalpy at 298.15 K (Hartree): -423.018207
Free energy at 298.15 K (Hartree): -423.061267
Heat capacity at 298.15 K (cal/mol K): 32.255
Atomization energy at 0 K (kcal/mol): -1862.7246984871
Atomization energy at 298.15 K (kcal/mol): -1874.2250559301
Atomization enthalpy at 298.15 K (kcal/mol): -1884.8939639481
Atomization free energy at 298.15 K (kcal/mol): -1734.2554084261