Molecule SMILES: CCCC1CC(CO)O1
Rotational constants A, B, C (GHz): 2.82299, 0.81113, 0.70655
Dipole moment mu (Debye): 2.5357
Isotropic polarizability alpha (Bohr^3): 82.67
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1714.0059
Zero-point vibrational energy (Hartree): 0.204895
Internal energy at 0 K (Hartree): -425.416463
Internal energy at 298.15 K (Hartree): -425.40623
Enthalpy at 298.15 K (Hartree): -425.405286
Free energy at 298.15 K (Hartree): -425.452918
Heat capacity at 298.15 K (cal/mol K): 37.13
Atomization energy at 0 K (kcal/mol): -2105.9697772111
Atomization energy at 298.15 K (kcal/mol): -2119.9895832891
Atomization enthalpy at 298.15 K (kcal/mol): -2133.030475327
Atomization free energy at 298.15 K (kcal/mol): -1952.5927724131