Molecule SMILES: c1c[nH]c2c1nc[nH]2
Rotational constants A, B, C (GHz): 5.36215, 2.24199, 1.58097
Dipole moment mu (Debye): 5.1094
Isotropic polarizability alpha (Bohr^3): 64.92
HOMO energy (Hartree): -0.1877
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 737.0968
Zero-point vibrational energy (Hartree): 0.099479
Internal energy at 0 K (Hartree): -357.681193
Internal energy at 298.15 K (Hartree): -357.675129
Enthalpy at 298.15 K (Hartree): -357.674184
Free energy at 298.15 K (Hartree): -357.711056
Heat capacity at 298.15 K (cal/mol K): 23.473
Atomization energy at 0 K (kcal/mol): -1376.996336965
Atomization energy at 298.15 K (kcal/mol): -1384.7454456061
Atomization enthalpy at 298.15 K (kcal/mol): -1391.856377594
Atomization free energy at 298.15 K (kcal/mol): -1288.366965805