Molecule SMILES: CC1CCC(=O)C(C)O1
Rotational constants A, B, C (GHz): 2.5663, 1.36998, 0.9563
Dipole moment mu (Debye): 2.7947
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1273.8365
Zero-point vibrational energy (Hartree): 0.181618
Internal energy at 0 K (Hartree): -424.26626
Internal energy at 298.15 K (Hartree): -424.256957
Enthalpy at 298.15 K (Hartree): -424.256013
Free energy at 298.15 K (Hartree): -424.300261
Heat capacity at 298.15 K (cal/mol K): 35.051
Atomization energy at 0 K (kcal/mol): -2012.0586627981
Atomization energy at 298.15 K (kcal/mol): -2024.8849467581
Atomization enthalpy at 298.15 K (kcal/mol): -2036.739846786
Atomization free energy at 298.15 K (kcal/mol): -1870.512712686