Molecule SMILES: CC1OCC=CC1C=O
Rotational constants A, B, C (GHz): 2.29226, 1.53002, 1.06839
Dipole moment mu (Debye): 2.9989
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1161.9164
Zero-point vibrational energy (Hartree): 0.15859
Internal energy at 0 K (Hartree): -423.042784
Internal energy at 298.15 K (Hartree): -423.03406
Enthalpy at 298.15 K (Hartree): -423.033116
Free energy at 298.15 K (Hartree): -423.076402
Heat capacity at 298.15 K (cal/mol K): 32.447
Atomization energy at 0 K (kcal/mol): -1872.1680814281
Atomization energy at 298.15 K (kcal/mol): -1883.5805876111
Atomization enthalpy at 298.15 K (kcal/mol): -1894.249495629
Atomization free energy at 298.15 K (kcal/mol): -1743.752757141