Molecule SMILES: CN1C=NCC1=N
Rotational constants A, B, C (GHz): 4.09161, 3.20294, 1.83762
Dipole moment mu (Debye): 1.1166
Isotropic polarizability alpha (Bohr^3): 60.23
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 671.4364
Zero-point vibrational energy (Hartree): 0.115279
Internal energy at 0 K (Hartree): -320.782427
Internal energy at 298.15 K (Hartree): -320.775737
Enthalpy at 298.15 K (Hartree): -320.774793
Free energy at 298.15 K (Hartree): -320.813527
Heat capacity at 298.15 K (cal/mol K): 23.442
Atomization energy at 0 K (kcal/mol): -1344.027014105
Atomization energy at 298.15 K (kcal/mol): -1352.271227347
Atomization enthalpy at 298.15 K (kcal/mol): -1359.976410358
Atomization free energy at 298.15 K (kcal/mol): -1251.930028211