Molecule SMILES: CC1CC(C=O)C1O
Rotational constants A, B, C (GHz): 2.58787, 1.94767, 1.72974
Dipole moment mu (Debye): 3.0606
Isotropic polarizability alpha (Bohr^3): 67.59
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 882.6301
Zero-point vibrational energy (Hartree): 0.152987
Internal energy at 0 K (Hartree): -384.941757
Internal energy at 298.15 K (Hartree): -384.933536
Enthalpy at 298.15 K (Hartree): -384.932592
Free energy at 298.15 K (Hartree): -384.974339
Heat capacity at 298.15 K (cal/mol K): 30.44
Atomization energy at 0 K (kcal/mol): -1712.6207806331
Atomization energy at 298.15 K (kcal/mol): -1723.4597435901
Atomization enthalpy at 298.15 K (kcal/mol): -1733.536283112
Atomization free energy at 298.15 K (kcal/mol): -1592.682475427