Molecule SMILES: c1c(n2c([nH]1)ncn2)N
Rotational constants A, B, C (GHz): 3.35201, 1.81278, 1.18391
Dipole moment mu (Debye): 3.1105
Isotropic polarizability alpha (Bohr^3): 68.37
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 953.5922
Zero-point vibrational energy (Hartree): 0.105119
Internal energy at 0 K (Hartree): -429.073406
Internal energy at 298.15 K (Hartree): -429.06629
Enthalpy at 298.15 K (Hartree): -429.065346
Free energy at 298.15 K (Hartree): -429.10515
Heat capacity at 298.15 K (cal/mol K): 26.613
Atomization energy at 0 K (kcal/mol): -1421.714510832
Atomization energy at 298.15 K (kcal/mol): -1429.69140524
Atomization enthalpy at 298.15 K (kcal/mol): -1437.395333233
Atomization free energy at 298.15 K (kcal/mol): -1324.522151858