Molecule SMILES: N=C1C=NOC(=N)N=C1
Rotational constants A, B, C (GHz): 3.20339, 1.52626, 1.1249
Dipole moment mu (Debye): 3.1022
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): -0.1096
HOMO-LUMO gap (Hartree): 0.1629
Electronic spatial extent r2 (Bohr^2): 1013.9472
Zero-point vibrational energy (Hartree): 0.089546
Internal energy at 0 K (Hartree): -448.866572
Internal energy at 298.15 K (Hartree): -448.85929
Enthalpy at 298.15 K (Hartree): -448.858346
Free energy at 298.15 K (Hartree): -448.899116
Heat capacity at 298.15 K (cal/mol K): 26.722
Atomization energy at 0 K (kcal/mol): -1304.195252821
Atomization energy at 298.15 K (kcal/mol): -1311.179427991
Atomization enthalpy at 298.15 K (kcal/mol): -1318.290359979
Atomization free energy at 298.15 K (kcal/mol): -1214.24246518