Molecule SMILES: CC1=CCc2c1occ2
Rotational constants A, B, C (GHz): 3.0381, 1.67191, 1.09295
Dipole moment mu (Debye): 0.6683
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.189
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.1821
Electronic spatial extent r2 (Bohr^2): 1079.6907
Zero-point vibrational energy (Hartree): 0.137465
Internal energy at 0 K (Hartree): -384.731428
Internal energy at 298.15 K (Hartree): -384.724041
Enthalpy at 298.15 K (Hartree): -384.723097
Free energy at 298.15 K (Hartree): -384.763087
Heat capacity at 298.15 K (cal/mol K): 28.937
Atomization energy at 0 K (kcal/mol): -1813.8078619011
Atomization energy at 298.15 K (kcal/mol): -1824.2828696381
Atomization enthalpy at 298.15 K (kcal/mol): -1833.765785646
Atomization free energy at 298.15 K (kcal/mol): -1697.7902329271