Molecule SMILES: CN1C=CC(=N)C(N)=N1
Rotational constants A, B, C (GHz): 3.18608, 1.43671, 0.99681
Dipole moment mu (Debye): 3.2185
Isotropic polarizability alpha (Bohr^3): 85.95
HOMO energy (Hartree): -0.1816
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.172
Electronic spatial extent r2 (Bohr^2): 1158.6456
Zero-point vibrational energy (Hartree): 0.138233
Internal energy at 0 K (Hartree): -414.20932
Internal energy at 298.15 K (Hartree): -414.200944
Enthalpy at 298.15 K (Hartree): -414.2
Free energy at 298.15 K (Hartree): -414.24229
Heat capacity at 298.15 K (cal/mol K): 31.849
Atomization energy at 0 K (kcal/mol): -1655.263320488
Atomization energy at 298.15 K (kcal/mol): -1665.115839297
Atomization enthalpy at 298.15 K (kcal/mol): -1674.598755305
Atomization free energy at 298.15 K (kcal/mol): -1539.0919518091