Molecule SMILES: O=C1OCCC2CC1C2
Rotational constants A, B, C (GHz): 2.56983, 1.75874, 1.28725
Dipole moment mu (Debye): 4.4866
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1019.6908
Zero-point vibrational energy (Hartree): 0.162452
Internal energy at 0 K (Hartree): -423.052192
Internal energy at 298.15 K (Hartree): -423.044904
Enthalpy at 298.15 K (Hartree): -423.04396
Free energy at 298.15 K (Hartree): -423.083897
Heat capacity at 298.15 K (cal/mol K): 29.152
Atomization energy at 0 K (kcal/mol): -1878.0716861
Atomization energy at 298.15 K (kcal/mol): -1890.385295207
Atomization enthalpy at 298.15 K (kcal/mol): -1901.054203225
Atomization free energy at 298.15 K (kcal/mol): -1748.455937096