Molecule SMILES: CN1N=NC=C1C1CN1
Rotational constants A, B, C (GHz): 3.09564, 1.36918, 1.01555
Dipole moment mu (Debye): 3.2307
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1151.2651
Zero-point vibrational energy (Hartree): 0.138082
Internal energy at 0 K (Hartree): -414.157883
Internal energy at 298.15 K (Hartree): -414.149742
Enthalpy at 298.15 K (Hartree): -414.148798
Free energy at 298.15 K (Hartree): -414.191567
Heat capacity at 298.15 K (cal/mol K): 29.176
Atomization energy at 0 K (kcal/mol): -1622.986140055
Atomization energy at 298.15 K (kcal/mol): -1632.986123479
Atomization enthalpy at 298.15 K (kcal/mol): -1642.469039487
Atomization free energy at 298.15 K (kcal/mol): -1507.262812802