Molecule SMILES: COC1C2OCC12C=O
Rotational constants A, B, C (GHz): 2.34118, 1.39708, 1.07646
Dipole moment mu (Debye): 2.6246
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1155.6125
Zero-point vibrational energy (Hartree): 0.133637
Internal energy at 0 K (Hartree): -458.907338
Internal energy at 298.15 K (Hartree): -458.898578
Enthalpy at 298.15 K (Hartree): -458.897634
Free energy at 298.15 K (Hartree): -458.941283
Heat capacity at 298.15 K (cal/mol K): 31.104
Atomization energy at 0 K (kcal/mol): -1650.8412645651
Atomization energy at 298.15 K (kcal/mol): -1660.453447427
Atomization enthalpy at 298.15 K (kcal/mol): -1669.936363435
Atomization free energy at 298.15 K (kcal/mol): -1535.746073821