Molecule SMILES: C1CC1C2=CCOC2=O
Rotational constants A, B, C (GHz): 3.38838, 1.33048, 1.03949
Dipole moment mu (Debye): 4.1348
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1146.391
Zero-point vibrational energy (Hartree): 0.137297
Internal energy at 0 K (Hartree): -421.867301
Internal energy at 298.15 K (Hartree): -421.859686
Enthalpy at 298.15 K (Hartree): -421.858742
Free energy at 298.15 K (Hartree): -421.89972
Heat capacity at 298.15 K (cal/mol K): 29.014
Atomization energy at 0 K (kcal/mol): -1762.3935394951
Atomization energy at 298.15 K (kcal/mol): -1772.724847671
Atomization enthalpy at 298.15 K (kcal/mol): -1782.207763679
Atomization free energy at 298.15 K (kcal/mol): -1646.596793689