Molecule SMILES: OCC12CC1C(O)C2
Rotational constants A, B, C (GHz): 4.9857, 1.26858, 1.17764
Dipole moment mu (Debye): 0.8864
Isotropic polarizability alpha (Bohr^3): 68
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 1047.698
Zero-point vibrational energy (Hartree): 0.153519
Internal energy at 0 K (Hartree): -384.901043
Internal energy at 298.15 K (Hartree): -384.892926
Enthalpy at 298.15 K (Hartree): -384.891982
Free energy at 298.15 K (Hartree): -384.933496
Heat capacity at 298.15 K (cal/mol K): 30.662
Atomization energy at 0 K (kcal/mol): -1687.0723792071
Atomization energy at 298.15 K (kcal/mol): -1697.9766031
Atomization enthalpy at 298.15 K (kcal/mol): -1708.053142622
Atomization free energy at 298.15 K (kcal/mol): -1567.0531253401