Molecule SMILES: CCN1C=NC(=N)N=C1
Rotational constants A, B, C (GHz): 4.5586, 1.0531, 0.92991
Dipole moment mu (Debye): 7.5304
Isotropic polarizability alpha (Bohr^3): 80.78
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.1882
Electronic spatial extent r2 (Bohr^2): 1273.6423
Zero-point vibrational energy (Hartree): 0.138202
Internal energy at 0 K (Hartree): -414.221334
Internal energy at 298.15 K (Hartree): -414.213113
Enthalpy at 298.15 K (Hartree): -414.212168
Free energy at 298.15 K (Hartree): -414.255312
Heat capacity at 298.15 K (cal/mol K): 29.773
Atomization energy at 0 K (kcal/mol): -1662.802213614
Atomization energy at 298.15 K (kcal/mol): -1672.7519963181
Atomization enthalpy at 298.15 K (kcal/mol): -1682.234284817
Atomization free energy at 298.15 K (kcal/mol): -1547.263374007