Molecule SMILES: Cc1c[nH]c2c1C=CC2
Rotational constants A, B, C (GHz): 3.15069, 1.5705, 1.06183
Dipole moment mu (Debye): 1.9707
Isotropic polarizability alpha (Bohr^3): 86.02
HOMO energy (Hartree): -0.1787
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.1912
Electronic spatial extent r2 (Bohr^2): 1121.0456
Zero-point vibrational energy (Hartree): 0.149881
Internal energy at 0 K (Hartree): -364.860223
Internal energy at 298.15 K (Hartree): -364.852472
Enthalpy at 298.15 K (Hartree): -364.851528
Free energy at 298.15 K (Hartree): -364.892205
Heat capacity at 298.15 K (cal/mol K): 30.486
Atomization energy at 0 K (kcal/mol): -1882.356945061
Atomization energy at 298.15 K (kcal/mol): -1893.492092266
Atomization enthalpy at 298.15 K (kcal/mol): -1903.568004279
Atomization free energy at 298.15 K (kcal/mol): -1759.804437361