Molecule SMILES: CCN=C1C=NNC=N1
Rotational constants A, B, C (GHz): 4.78087, 0.95243, 0.82336
Dipole moment mu (Debye): 3.7044
Isotropic polarizability alpha (Bohr^3): 84.17
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.179
Electronic spatial extent r2 (Bohr^2): 1390.2902
Zero-point vibrational energy (Hartree): 0.137613
Internal energy at 0 K (Hartree): -414.194492
Internal energy at 298.15 K (Hartree): -414.186081
Enthalpy at 298.15 K (Hartree): -414.185137
Free energy at 298.15 K (Hartree): -414.228958
Heat capacity at 298.15 K (cal/mol K): 30.303
Atomization energy at 0 K (kcal/mol): -1645.958617036
Atomization energy at 298.15 K (kcal/mol): -1655.78917303
Atomization enthalpy at 298.15 K (kcal/mol): -1665.272089038
Atomization free energy at 298.15 K (kcal/mol): -1530.726001821