Molecule SMILES: CC1C2C3C(=O)C1C23O
Rotational constants A, B, C (GHz): 2.32931, 1.79436, 1.26511
Dipole moment mu (Debye): 2.3034
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1022.1271
Zero-point vibrational energy (Hartree): 0.135068
Internal energy at 0 K (Hartree): -421.790111
Internal energy at 298.15 K (Hartree): -421.782202
Enthalpy at 298.15 K (Hartree): -421.781258
Free energy at 298.15 K (Hartree): -421.822228
Heat capacity at 298.15 K (cal/mol K): 30.94
Atomization energy at 0 K (kcal/mol): -1713.9561197851
Atomization energy at 298.15 K (kcal/mol): -1724.102940315
Atomization enthalpy at 298.15 K (kcal/mol): -1733.585856323
Atomization free energy at 298.15 K (kcal/mol): -1597.9698662611