Molecule SMILES: CC1CC1(O)C=O
Rotational constants A, B, C (GHz): 4.17102, 2.12222, 1.77143
Dipole moment mu (Debye): 2.5444
Isotropic polarizability alpha (Bohr^3): 58.64
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 755.3922
Zero-point vibrational energy (Hartree): 0.122553
Internal energy at 0 K (Hartree): -345.65267
Internal energy at 298.15 K (Hartree): -345.644984
Enthalpy at 298.15 K (Hartree): -345.64404
Free energy at 298.15 K (Hartree): -345.684093
Heat capacity at 298.15 K (cal/mol K): 27.727
Atomization energy at 0 K (kcal/mol): -1435.406757212
Atomization energy at 298.15 K (kcal/mol): -1443.9151517431
Atomization enthalpy at 298.15 K (kcal/mol): -1452.213330759
Atomization free energy at 298.15 K (kcal/mol): -1337.2392492521