Molecule SMILES: c1c2cnnn2ncn1
Rotational constants A, B, C (GHz): 4.3111, 1.78245, 1.26106
Dipole moment mu (Debye): 3.8014
Isotropic polarizability alpha (Bohr^3): 69.05
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): -0.0918
HOMO-LUMO gap (Hartree): 0.1762
Electronic spatial extent r2 (Bohr^2): 875.6141
Zero-point vibrational energy (Hartree): 0.081904
Internal energy at 0 K (Hartree): -427.842905
Internal energy at 298.15 K (Hartree): -427.837377
Enthalpy at 298.15 K (Hartree): -427.836433
Free energy at 298.15 K (Hartree): -427.87285
Heat capacity at 298.15 K (cal/mol K): 21.478
Atomization energy at 0 K (kcal/mol): -1277.415678737
Atomization energy at 298.15 K (kcal/mol): -1284.611951949
Atomization enthalpy at 298.15 K (kcal/mol): -1291.129887932
Atomization free energy at 298.15 K (kcal/mol): -1192.4653928441