Molecule SMILES: COC1C2COC1C2=O
Rotational constants A, B, C (GHz): 3.23944, 1.32349, 1.21271
Dipole moment mu (Debye): 2.4947
Isotropic polarizability alpha (Bohr^3): 68.62
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 1073.5719
Zero-point vibrational energy (Hartree): 0.135577
Internal energy at 0 K (Hartree): -458.926854
Internal energy at 298.15 K (Hartree): -458.918868
Enthalpy at 298.15 K (Hartree): -458.917924
Free energy at 298.15 K (Hartree): -458.959764
Heat capacity at 298.15 K (cal/mol K): 29.575
Atomization energy at 0 K (kcal/mol): -1663.0877302091
Atomization energy at 298.15 K (kcal/mol): -1673.185605037
Atomization enthalpy at 298.15 K (kcal/mol): -1682.668521045
Atomization free energy at 298.15 K (kcal/mol): -1547.34306765