Molecule SMILES: c1c(c2c([nH]1)CC=C2)N
Rotational constants A, B, C (GHz): 3.19662, 1.58832, 1.06976
Dipole moment mu (Debye): 2.046
Isotropic polarizability alpha (Bohr^3): 82.67
HOMO energy (Hartree): -0.1734
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.1879
Electronic spatial extent r2 (Bohr^2): 1086.5166
Zero-point vibrational energy (Hartree): 0.138923
Internal energy at 0 K (Hartree): -380.903383
Internal energy at 298.15 K (Hartree): -380.895719
Enthalpy at 298.15 K (Hartree): -380.894775
Free energy at 298.15 K (Hartree): -380.935068
Heat capacity at 298.15 K (cal/mol K): 30.502
Atomization energy at 0 K (kcal/mol): -1760.836062157
Atomization energy at 298.15 K (kcal/mol): -1771.136622392
Atomization enthalpy at 298.15 K (kcal/mol): -1780.6195384
Atomization free energy at 298.15 K (kcal/mol): -1644.474558251