Molecule SMILES: CC12OCC=CC1C2O
Rotational constants A, B, C (GHz): 2.30474, 1.73045, 1.5016
Dipole moment mu (Debye): 1.8773
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1004.7185
Zero-point vibrational energy (Hartree): 0.158883
Internal energy at 0 K (Hartree): -423.007714
Internal energy at 298.15 K (Hartree): -422.999285
Enthalpy at 298.15 K (Hartree): -422.998341
Free energy at 298.15 K (Hartree): -423.040084
Heat capacity at 298.15 K (cal/mol K): 32.971
Atomization energy at 0 K (kcal/mol): -1850.1613407981
Atomization energy at 298.15 K (kcal/mol): -1861.758962136
Atomization enthalpy at 298.15 K (kcal/mol): -1872.427870154
Atomization free energy at 298.15 K (kcal/mol): -1720.9628852791