Molecule SMILES: OC1C(O)C1CC1CC1
Rotational constants A, B, C (GHz): 3.33805, 0.86966, 0.82908
Dipole moment mu (Debye): 1.9795
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0534
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 1492.6696
Zero-point vibrational energy (Hartree): 0.181737
Internal energy at 0 K (Hartree): -424.182443
Internal energy at 298.15 K (Hartree): -424.172949
Enthalpy at 298.15 K (Hartree): -424.172005
Free energy at 298.15 K (Hartree): -424.217408
Heat capacity at 298.15 K (cal/mol K): 35.788
Atomization energy at 0 K (kcal/mol): -1959.462740945
Atomization energy at 298.15 K (kcal/mol): -1972.169170686
Atomization enthalpy at 298.15 K (kcal/mol): -1984.024070714
Atomization free energy at 298.15 K (kcal/mol): -1818.521709509