Molecule SMILES: N=C1NC(=O)C=NO1
Rotational constants A, B, C (GHz): 3.96449, 2.06241, 1.35665
Dipole moment mu (Debye): 0.4888
Isotropic polarizability alpha (Bohr^3): 56.64
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): -0.0856
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 805.0577
Zero-point vibrational energy (Hartree): 0.073172
Internal energy at 0 K (Hartree): -430.722352
Internal energy at 298.15 K (Hartree): -430.716084
Enthalpy at 298.15 K (Hartree): -430.71514
Free energy at 298.15 K (Hartree): -430.753099
Heat capacity at 298.15 K (cal/mol K): 23.001
Atomization energy at 0 K (kcal/mol): -1129.814894284
Atomization energy at 298.15 K (kcal/mol): -1135.657630583
Atomization enthalpy at 298.15 K (kcal/mol): -1141.58319807
Atomization free energy at 298.15 K (kcal/mol): -1054.599155508