Molecule SMILES: CC1=Cc2cocc2C1
Rotational constants A, B, C (GHz): 5.0132, 1.18312, 0.96863
Dipole moment mu (Debye): 1.597
Isotropic polarizability alpha (Bohr^3): 83.88
HOMO energy (Hartree): -0.2007
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 1189.4342
Zero-point vibrational energy (Hartree): 0.137828
Internal energy at 0 K (Hartree): -384.733048
Internal energy at 298.15 K (Hartree): -384.725772
Enthalpy at 298.15 K (Hartree): -384.724828
Free energy at 298.15 K (Hartree): -384.764565
Heat capacity at 298.15 K (cal/mol K): 28.753
Atomization energy at 0 K (kcal/mol): -1814.824426481
Atomization energy at 298.15 K (kcal/mol): -1825.3690877171
Atomization enthalpy at 298.15 K (kcal/mol): -1834.852003725
Atomization free energy at 298.15 K (kcal/mol): -1698.7176912291