Molecule SMILES: CC1C(C=O)C1C1CO1
Rotational constants A, B, C (GHz): 1.87501, 1.6107, 1.1245
Dipole moment mu (Debye): 3.8231
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1166.7641
Zero-point vibrational energy (Hartree): 0.157763
Internal energy at 0 K (Hartree): -422.99739
Internal energy at 298.15 K (Hartree): -422.988253
Enthalpy at 298.15 K (Hartree): -422.987309
Free energy at 298.15 K (Hartree): -423.032065
Heat capacity at 298.15 K (cal/mol K): 33.143
Atomization energy at 0 K (kcal/mol): -1843.6829378821
Atomization energy at 298.15 K (kcal/mol): -1854.836282848
Atomization enthalpy at 298.15 K (kcal/mol): -1865.505190866
Atomization free energy at 298.15 K (kcal/mol): -1715.930890608