Molecule SMILES: Cn1c2nncn2nn1
Rotational constants A, B, C (GHz): 3.66323, 1.76995, 1.20245
Dipole moment mu (Debye): 3.0737
Isotropic polarizability alpha (Bohr^3): 65.81
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0507
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 936.775
Zero-point vibrational energy (Hartree): 0.091635
Internal energy at 0 K (Hartree): -445.058309
Internal energy at 298.15 K (Hartree): -445.051529
Enthalpy at 298.15 K (Hartree): -445.050584
Free energy at 298.15 K (Hartree): -445.090021
Heat capacity at 298.15 K (cal/mol K): 24.429
Atomization energy at 0 K (kcal/mol): -1263.636836115
Atomization energy at 298.15 K (kcal/mol): -1270.935393294
Atomization enthalpy at 298.15 K (kcal/mol): -1278.045697773
Atomization free energy at 298.15 K (kcal/mol): -1172.80177082