Molecule SMILES: CC1CC1CC(O)C=O
Rotational constants A, B, C (GHz): 3.65449, 0.77506, 0.718
Dipole moment mu (Debye): 2.2345
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1632.4054
Zero-point vibrational energy (Hartree): 0.18016
Internal energy at 0 K (Hartree): -424.223526
Internal energy at 298.15 K (Hartree): -424.213502
Enthalpy at 298.15 K (Hartree): -424.212558
Free energy at 298.15 K (Hartree): -424.259299
Heat capacity at 298.15 K (cal/mol K): 36.46
Atomization energy at 0 K (kcal/mol): -1985.2426931921
Atomization energy at 298.15 K (kcal/mol): -1997.6165431631
Atomization enthalpy at 298.15 K (kcal/mol): -2009.471443191
Atomization free energy at 298.15 K (kcal/mol): -1844.8086890281