Molecule SMILES: OC1CC2CC=CC2=C1
Rotational constants A, B, C (GHz): 3.96289, 1.20474, 1.0006
Dipole moment mu (Debye): 2.1654
Isotropic polarizability alpha (Bohr^3): 85.93
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1191.6129
Zero-point vibrational energy (Hartree): 0.161697
Internal energy at 0 K (Hartree): -385.912059
Internal energy at 298.15 K (Hartree): -385.904581
Enthalpy at 298.15 K (Hartree): -385.903637
Free energy at 298.15 K (Hartree): -385.943876
Heat capacity at 298.15 K (cal/mol K): 30.291
Atomization energy at 0 K (kcal/mol): -1926.812820166
Atomization energy at 298.15 K (kcal/mol): -1939.007830072
Atomization enthalpy at 298.15 K (kcal/mol): -1949.67673809
Atomization free energy at 298.15 K (kcal/mol): -1797.523375842