Molecule SMILES: CC1CC(CO)C1C=O
Rotational constants A, B, C (GHz): 2.12093, 1.19186, 0.84063
Dipole moment mu (Debye): 1.9945
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1407.735
Zero-point vibrational energy (Hartree): 0.180691
Internal energy at 0 K (Hartree): -424.218508
Internal energy at 298.15 K (Hartree): -424.208488
Enthalpy at 298.15 K (Hartree): -424.207544
Free energy at 298.15 K (Hartree): -424.254086
Heat capacity at 298.15 K (cal/mol K): 36.16
Atomization energy at 0 K (kcal/mol): -1982.0938530301
Atomization energy at 298.15 K (kcal/mol): -1994.4702130371
Atomization enthalpy at 298.15 K (kcal/mol): -2006.325113065
Atomization free energy at 298.15 K (kcal/mol): -1841.537484611