Molecule SMILES: OC12C=CC3CC1C23
Rotational constants A, B, C (GHz): 3.77255, 2.44916, 1.86489
Dipole moment mu (Debye): 1.3674
Isotropic polarizability alpha (Bohr^3): 67.93
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 738.8739
Zero-point vibrational energy (Hartree): 0.131812
Internal energy at 0 K (Hartree): -346.565361
Internal energy at 298.15 K (Hartree): -346.559245
Enthalpy at 298.15 K (Hartree): -346.558301
Free energy at 298.15 K (Hartree): -346.594988
Heat capacity at 298.15 K (cal/mol K): 25.827
Atomization energy at 0 K (kcal/mol): -1613.447375746
Atomization energy at 298.15 K (kcal/mol): -1623.830767169
Atomization enthalpy at 298.15 K (kcal/mol): -1632.721314681
Atomization free energy at 298.15 K (kcal/mol): -1505.281766889