Molecule SMILES: c1c2c(co1)CC=CC2
Rotational constants A, B, C (GHz): 3.5471, 1.5308, 1.08336
Dipole moment mu (Debye): 0.8792
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1068.8107
Zero-point vibrational energy (Hartree): 0.13918
Internal energy at 0 K (Hartree): -384.736086
Internal energy at 298.15 K (Hartree): -384.729214
Enthalpy at 298.15 K (Hartree): -384.72827
Free energy at 298.15 K (Hartree): -384.767624
Heat capacity at 298.15 K (cal/mol K): 27.399
Atomization energy at 0 K (kcal/mol): -1816.7307988231
Atomization energy at 298.15 K (kcal/mol): -1827.5289736951
Atomization enthalpy at 298.15 K (kcal/mol): -1837.011889703
Atomization free energy at 298.15 K (kcal/mol): -1700.6372412601