Molecule SMILES: CC1C2COC1C2=O
Rotational constants A, B, C (GHz): 3.61904, 1.96602, 1.74116
Dipole moment mu (Debye): 2.8116
Isotropic polarizability alpha (Bohr^3): 64.3
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 809.3368
Zero-point vibrational energy (Hartree): 0.131158
Internal energy at 0 K (Hartree): -383.725057
Internal energy at 298.15 K (Hartree): -383.718211
Enthalpy at 298.15 K (Hartree): -383.717267
Free energy at 298.15 K (Hartree): -383.755891
Heat capacity at 298.15 K (cal/mol K): 26.346
Atomization energy at 0 K (kcal/mol): -1576.9822002471
Atomization energy at 298.15 K (kcal/mol): -1586.906882591
Atomization enthalpy at 298.15 K (kcal/mol): -1595.797430103
Atomization free energy at 298.15 K (kcal/mol): -1469.3179710811