Molecule SMILES: OCC12CC1(CO)CC2
Rotational constants A, B, C (GHz): 2.8869, 1.05173, 0.8996
Dipole moment mu (Debye): 1.4667
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 1358.0528
Zero-point vibrational energy (Hartree): 0.181934
Internal energy at 0 K (Hartree): -424.187784
Internal energy at 298.15 K (Hartree): -424.178185
Enthalpy at 298.15 K (Hartree): -424.177241
Free energy at 298.15 K (Hartree): -424.222475
Heat capacity at 298.15 K (cal/mol K): 35.802
Atomization energy at 0 K (kcal/mol): -1962.8142665141
Atomization energy at 298.15 K (kcal/mol): -1975.45480781
Atomization enthalpy at 298.15 K (kcal/mol): -1987.309707838
Atomization free energy at 298.15 K (kcal/mol): -1821.701297612