Molecule SMILES: CN=C1ON=NC(C)=N1
Rotational constants A, B, C (GHz): 3.9166, 1.20672, 0.94007
Dipole moment mu (Debye): 1.7656
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.1072
HOMO-LUMO gap (Hartree): 0.1478
Electronic spatial extent r2 (Bohr^2): 1217.9757
Zero-point vibrational energy (Hartree): 0.109521
Internal energy at 0 K (Hartree): -450.078222
Internal energy at 298.15 K (Hartree): -450.069378
Enthalpy at 298.15 K (Hartree): -450.068434
Free energy at 298.15 K (Hartree): -450.112569
Heat capacity at 298.15 K (cal/mol K): 30.791
Atomization energy at 0 K (kcal/mol): -1436.664912757
Atomization energy at 298.15 K (kcal/mol): -1444.446024357
Atomization enthalpy at 298.15 K (kcal/mol): -1452.742948355
Atomization free energy at 298.15 K (kcal/mol): -1334.472562071