Molecule SMILES: OC1COC2CC1C=C2
Rotational constants A, B, C (GHz): 2.66627, 1.75702, 1.48126
Dipole moment mu (Debye): 0.6124
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 959.1995
Zero-point vibrational energy (Hartree): 0.162313
Internal energy at 0 K (Hartree): -423.026327
Internal energy at 298.15 K (Hartree): -423.019143
Enthalpy at 298.15 K (Hartree): -423.018199
Free energy at 298.15 K (Hartree): -423.057454
Heat capacity at 298.15 K (cal/mol K): 29.776
Atomization energy at 0 K (kcal/mol): -1861.841165815
Atomization energy at 298.15 K (kcal/mol): -1874.220035858
Atomization enthalpy at 298.15 K (kcal/mol): -1884.888943876
Atomization free energy at 298.15 K (kcal/mol): -1731.862716609