Molecule SMILES: CN=C1ON=NC(N)=C1
Rotational constants A, B, C (GHz): 4.10286, 1.15903, 0.90928
Dipole moment mu (Debye): 3.7782
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): -0.0796
HOMO-LUMO gap (Hartree): 0.1401
Electronic spatial extent r2 (Bohr^2): 1229.0497
Zero-point vibrational energy (Hartree): 0.111174
Internal energy at 0 K (Hartree): -450.083319
Internal energy at 298.15 K (Hartree): -450.074712
Enthalpy at 298.15 K (Hartree): -450.073767
Free energy at 298.15 K (Hartree): -450.116873
Heat capacity at 298.15 K (cal/mol K): 31.277
Atomization energy at 0 K (kcal/mol): -1439.86332613
Atomization energy at 298.15 K (kcal/mol): -1447.793157363
Atomization enthalpy at 298.15 K (kcal/mol): -1456.089453852
Atomization free energy at 298.15 K (kcal/mol): -1337.173360807