Molecule SMILES: OC12CC1(O)C1OCC21
Rotational constants A, B, C (GHz): 2.38989, 1.86936, 1.42768
Dipole moment mu (Debye): 2.6328
Isotropic polarizability alpha (Bohr^3): 67.8
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 954.1229
Zero-point vibrational energy (Hartree): 0.135605
Internal energy at 0 K (Hartree): -458.89844
Internal energy at 298.15 K (Hartree): -458.890669
Enthalpy at 298.15 K (Hartree): -458.889725
Free energy at 298.15 K (Hartree): -458.930318
Heat capacity at 298.15 K (cal/mol K): 30.596
Atomization energy at 0 K (kcal/mol): -1645.2576894831
Atomization energy at 298.15 K (kcal/mol): -1655.490478746
Atomization enthalpy at 298.15 K (kcal/mol): -1664.973394754
Atomization free energy at 298.15 K (kcal/mol): -1528.865437636