Molecule SMILES: O=CC1CC=CC1
Rotational constants A, B, C (GHz): 6.6573, 1.79542, 1.50769
Dipole moment mu (Debye): 2.7834
Isotropic polarizability alpha (Bohr^3): 62.84
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 792.9438
Zero-point vibrational energy (Hartree): 0.125544
Internal energy at 0 K (Hartree): -308.540079
Internal energy at 298.15 K (Hartree): -308.533506
Enthalpy at 298.15 K (Hartree): -308.532562
Free energy at 298.15 K (Hartree): -308.57116
Heat capacity at 298.15 K (cal/mol K): 23.738
Atomization energy at 0 K (kcal/mol): -1501.430744156
Atomization energy at 298.15 K (kcal/mol): -1510.638183713
Atomization enthalpy at 298.15 K (kcal/mol): -1518.936362729
Atomization free energy at 298.15 K (kcal/mol): -1403.30465179