Molecule SMILES: NC1=C(OC=N)N=CO1
Rotational constants A, B, C (GHz): 3.53121, 1.14149, 0.87177
Dipole moment mu (Debye): 2.1557
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.2057
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1239.8552
Zero-point vibrational energy (Hartree): 0.101565
Internal energy at 0 K (Hartree): -470.019408
Internal energy at 298.15 K (Hartree): -470.011169
Enthalpy at 298.15 K (Hartree): -470.010225
Free energy at 298.15 K (Hartree): -470.053287
Heat capacity at 298.15 K (cal/mol K): 28.963
Atomization energy at 0 K (kcal/mol): -1412.029536926
Atomization energy at 298.15 K (kcal/mol): -1419.301738727
Atomization enthalpy at 298.15 K (kcal/mol): -1427.00566672
Atomization free energy at 298.15 K (kcal/mol): -1316.2810761611