Molecule SMILES: c1([nH]c2nnnn2n1)N
Rotational constants A, B, C (GHz): 5.70774, 1.37939, 1.11298
Dipole moment mu (Debye): 8.4964
Isotropic polarizability alpha (Bohr^3): 62.08
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 975.0992
Zero-point vibrational energy (Hartree): 0.080957
Internal energy at 0 K (Hartree): -461.129737
Internal energy at 298.15 K (Hartree): -461.123236
Enthalpy at 298.15 K (Hartree): -461.122292
Free energy at 298.15 K (Hartree): -461.160462
Heat capacity at 298.15 K (cal/mol K): 24.778
Atomization energy at 0 K (kcal/mol): -1159.854377623
Atomization energy at 298.15 K (kcal/mol): -1166.43882956
Atomization enthalpy at 298.15 K (kcal/mol): -1172.956765543
Atomization free energy at 298.15 K (kcal/mol): -1074.777334912