Molecule SMILES: c1[nH]c2c([nH]nc2n1)N
Rotational constants A, B, C (GHz): 3.57442, 1.63525, 1.12877
Dipole moment mu (Debye): 6.2758
Isotropic polarizability alpha (Bohr^3): 69.88
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 990.598
Zero-point vibrational energy (Hartree): 0.105544
Internal energy at 0 K (Hartree): -429.062919
Internal energy at 298.15 K (Hartree): -429.055826
Enthalpy at 298.15 K (Hartree): -429.054882
Free energy at 298.15 K (Hartree): -429.094309
Heat capacity at 298.15 K (cal/mol K): 27.101
Atomization energy at 0 K (kcal/mol): -1415.133823949
Atomization energy at 298.15 K (kcal/mol): -1423.125151064
Atomization enthalpy at 298.15 K (kcal/mol): -1430.829079057
Atomization free energy at 298.15 K (kcal/mol): -1317.719326789