Molecule SMILES: CC1CC1C1(CO1)C=O
Rotational constants A, B, C (GHz): 2.26729, 1.40205, 1.17452
Dipole moment mu (Debye): 2.1234
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1155.4121
Zero-point vibrational energy (Hartree): 0.15705
Internal energy at 0 K (Hartree): -422.998357
Internal energy at 298.15 K (Hartree): -422.989283
Enthalpy at 298.15 K (Hartree): -422.988339
Free energy at 298.15 K (Hartree): -423.032378
Heat capacity at 298.15 K (cal/mol K): 33.69
Atomization energy at 0 K (kcal/mol): -1844.2897390851
Atomization energy at 298.15 K (kcal/mol): -1855.4826171181
Atomization enthalpy at 298.15 K (kcal/mol): -1866.151525136
Atomization free energy at 298.15 K (kcal/mol): -1716.1273009251