Molecule SMILES: OC1CC2C3CC3C2=C1
Rotational constants A, B, C (GHz): 3.94166, 1.21822, 1.12859
Dipole moment mu (Debye): 2.1482
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1131.6028
Zero-point vibrational energy (Hartree): 0.160861
Internal energy at 0 K (Hartree): -385.841201
Internal energy at 298.15 K (Hartree): -385.833828
Enthalpy at 298.15 K (Hartree): -385.832884
Free energy at 298.15 K (Hartree): -385.872832
Heat capacity at 298.15 K (cal/mol K): 30.338
Atomization energy at 0 K (kcal/mol): -1882.3487874441
Atomization energy at 298.15 K (kcal/mol): -1894.6096857951
Atomization enthalpy at 298.15 K (kcal/mol): -1905.278593813
Atomization free energy at 298.15 K (kcal/mol): -1752.9426264461