Molecule SMILES: NC1=C(N=NO1)C1CN1
Rotational constants A, B, C (GHz): 3.19034, 1.30185, 0.99093
Dipole moment mu (Debye): 3.8218
Isotropic polarizability alpha (Bohr^3): 70.23
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 1147.2063
Zero-point vibrational energy (Hartree): 0.113242
Internal energy at 0 K (Hartree): -450.076277
Internal energy at 298.15 K (Hartree): -450.068247
Enthalpy at 298.15 K (Hartree): -450.067303
Free energy at 298.15 K (Hartree): -450.110158
Heat capacity at 298.15 K (cal/mol K): 29.449
Atomization energy at 0 K (kcal/mol): -1435.444407752
Atomization energy at 298.15 K (kcal/mol): -1443.736311678
Atomization enthalpy at 298.15 K (kcal/mol): -1452.033235676
Atomization free energy at 298.15 K (kcal/mol): -1332.959637872