Molecule SMILES: CC1OC2(COC12)C=O
Rotational constants A, B, C (GHz): 3.39572, 1.32264, 1.11335
Dipole moment mu (Debye): 2.1837
Isotropic polarizability alpha (Bohr^3): 69.31
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0494
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1104.5735
Zero-point vibrational energy (Hartree): 0.133944
Internal energy at 0 K (Hartree): -458.928287
Internal energy at 298.15 K (Hartree): -458.919957
Enthalpy at 298.15 K (Hartree): -458.919013
Free energy at 298.15 K (Hartree): -458.961486
Heat capacity at 298.15 K (cal/mol K): 30.494
Atomization energy at 0 K (kcal/mol): -1663.9869506061
Atomization energy at 298.15 K (kcal/mol): -1673.8689623381
Atomization enthalpy at 298.15 K (kcal/mol): -1683.3518783461
Atomization free energy at 298.15 K (kcal/mol): -1548.423638148