Molecule SMILES: c1(nc2[nH]nnn2n1)N
Rotational constants A, B, C (GHz): 5.71708, 1.39199, 1.12031
Dipole moment mu (Debye): 3.3193
Isotropic polarizability alpha (Bohr^3): 63.9
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.1967
Electronic spatial extent r2 (Bohr^2): 969.7368
Zero-point vibrational energy (Hartree): 0.08146
Internal energy at 0 K (Hartree): -461.136159
Internal energy at 298.15 K (Hartree): -461.1298
Enthalpy at 298.15 K (Hartree): -461.128856
Free energy at 298.15 K (Hartree): -461.166692
Heat capacity at 298.15 K (cal/mol K): 24.6
Atomization energy at 0 K (kcal/mol): -1163.884240421
Atomization energy at 298.15 K (kcal/mol): -1170.557798636
Atomization enthalpy at 298.15 K (kcal/mol): -1177.075734619
Atomization free energy at 298.15 K (kcal/mol): -1078.686715982