Molecule SMILES: OC1CC=CCC=CC1
Rotational constants A, B, C (GHz): 2.40635, 1.4397, 0.98413
Dipole moment mu (Debye): 1.2962
Isotropic polarizability alpha (Bohr^3): 84.9
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1232.0501
Zero-point vibrational energy (Hartree): 0.184118
Internal energy at 0 K (Hartree): -387.089441
Internal energy at 298.15 K (Hartree): -387.080901
Enthalpy at 298.15 K (Hartree): -387.079956
Free energy at 298.15 K (Hartree): -387.122171
Heat capacity at 298.15 K (cal/mol K): 34.005
Atomization energy at 0 K (kcal/mol): -2037.7790016901
Atomization energy at 298.15 K (kcal/mol): -2051.0847025261
Atomization enthalpy at 298.15 K (kcal/mol): -2062.938975045
Atomization free energy at 298.15 K (kcal/mol): -1895.6915113111