Molecule SMILES: OCC1OC2CC1C2=O
Rotational constants A, B, C (GHz): 2.93457, 1.34682, 1.18053
Dipole moment mu (Debye): 2.7218
Isotropic polarizability alpha (Bohr^3): 68.18
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1081.1665
Zero-point vibrational energy (Hartree): 0.136287
Internal energy at 0 K (Hartree): -458.94041
Internal energy at 298.15 K (Hartree): -458.932697
Enthalpy at 298.15 K (Hartree): -458.931753
Free energy at 298.15 K (Hartree): -458.972843
Heat capacity at 298.15 K (cal/mol K): 29.668
Atomization energy at 0 K (kcal/mol): -1671.5942422131
Atomization energy at 298.15 K (kcal/mol): -1681.8634269981
Atomization enthalpy at 298.15 K (kcal/mol): -1691.346343006
Atomization free energy at 298.15 K (kcal/mol): -1555.5502578611