Molecule SMILES: Cc1[nH]c2c(n1)C=CC2
Rotational constants A, B, C (GHz): 4.99227, 1.24856, 1.01132
Dipole moment mu (Debye): 3.6849
Isotropic polarizability alpha (Bohr^3): 82.77
HOMO energy (Hartree): -0.1853
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.1908
Electronic spatial extent r2 (Bohr^2): 1159.8552
Zero-point vibrational energy (Hartree): 0.138332
Internal energy at 0 K (Hartree): -380.921897
Internal energy at 298.15 K (Hartree): -380.914305
Enthalpy at 298.15 K (Hartree): -380.913361
Free energy at 298.15 K (Hartree): -380.954064
Heat capacity at 298.15 K (cal/mol K): 29.144
Atomization energy at 0 K (kcal/mol): -1772.453763783
Atomization energy at 298.15 K (kcal/mol): -1782.7995046661
Atomization enthalpy at 298.15 K (kcal/mol): -1792.282420674
Atomization free energy at 298.15 K (kcal/mol): -1656.3947192151