Molecule SMILES: CNC1=CNN=CC1=N
Rotational constants A, B, C (GHz): 2.73724, 1.49411, 0.97305
Dipole moment mu (Debye): 3.2374
Isotropic polarizability alpha (Bohr^3): 85.44
HOMO energy (Hartree): -0.1767
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.1591
Electronic spatial extent r2 (Bohr^2): 1174.9451
Zero-point vibrational energy (Hartree): 0.138548
Internal energy at 0 K (Hartree): -414.195482
Internal energy at 298.15 K (Hartree): -414.187092
Enthalpy at 298.15 K (Hartree): -414.186148
Free energy at 298.15 K (Hartree): -414.228698
Heat capacity at 298.15 K (cal/mol K): 31.379
Atomization energy at 0 K (kcal/mol): -1646.579850946
Atomization energy at 298.15 K (kcal/mol): -1656.423584629
Atomization enthalpy at 298.15 K (kcal/mol): -1665.906500637
Atomization free energy at 298.15 K (kcal/mol): -1530.562849481