Molecule SMILES: OC12COC1CC2C=O
Rotational constants A, B, C (GHz): 2.35913, 1.51043, 1.37548
Dipole moment mu (Debye): 2.1048
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1022.6284
Zero-point vibrational energy (Hartree): 0.134048
Internal energy at 0 K (Hartree): -458.927407
Internal energy at 298.15 K (Hartree): -458.919009
Enthalpy at 298.15 K (Hartree): -458.918064
Free energy at 298.15 K (Hartree): -458.960822
Heat capacity at 298.15 K (cal/mol K): 30.934
Atomization energy at 0 K (kcal/mol): -1663.4347426861
Atomization energy at 298.15 K (kcal/mol): -1673.2740838061
Atomization enthalpy at 298.15 K (kcal/mol): -1682.756372305
Atomization free energy at 298.15 K (kcal/mol): -1548.0069721721