Molecule SMILES: c1[nH]c2c(n[nH]c2n1)N
Rotational constants A, B, C (GHz): 3.57856, 1.64466, 1.12946
Dipole moment mu (Debye): 3.1226
Isotropic polarizability alpha (Bohr^3): 69.86
HOMO energy (Hartree): -0.1997
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 987.8784
Zero-point vibrational energy (Hartree): 0.10572
Internal energy at 0 K (Hartree): -429.071511
Internal energy at 298.15 K (Hartree): -429.064426
Enthalpy at 298.15 K (Hartree): -429.063482
Free energy at 298.15 K (Hartree): -429.102707
Heat capacity at 298.15 K (cal/mol K): 27.287
Atomization energy at 0 K (kcal/mol): -1420.525381277
Atomization energy at 298.15 K (kcal/mol): -1428.521728464
Atomization enthalpy at 298.15 K (kcal/mol): -1436.225656457
Atomization free energy at 298.15 K (kcal/mol): -1322.989147371