Molecule SMILES: C1NC1C1=CNN=N1
Rotational constants A, B, C (GHz): 6.35357, 1.41398, 1.25477
Dipole moment mu (Debye): 3.0811
Isotropic polarizability alpha (Bohr^3): 63.49
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 932.191
Zero-point vibrational energy (Hartree): 0.110266
Internal energy at 0 K (Hartree): -374.870674
Internal energy at 298.15 K (Hartree): -374.864207
Enthalpy at 298.15 K (Hartree): -374.863263
Free energy at 298.15 K (Hartree): -374.901899
Heat capacity at 298.15 K (cal/mol K): 23.803
Atomization energy at 0 K (kcal/mol): -1346.950578536
Atomization energy at 298.15 K (kcal/mol): -1355.3347262851
Atomization enthalpy at 298.15 K (kcal/mol): -1363.039281787
Atomization free energy at 298.15 K (kcal/mol): -1252.182286829