Molecule SMILES: N=C1ON=NC(C=O)=C1
Rotational constants A, B, C (GHz): 3.24892, 1.3057, 0.93139
Dipole moment mu (Debye): 0.6731
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.2793
LUMO energy (Hartree): -0.1312
HOMO-LUMO gap (Hartree): 0.1481
Electronic spatial extent r2 (Bohr^2): 1130.3337
Zero-point vibrational energy (Hartree): 0.075761
Internal energy at 0 K (Hartree): -468.763768
Internal energy at 298.15 K (Hartree): -468.756234
Enthalpy at 298.15 K (Hartree): -468.75529
Free energy at 298.15 K (Hartree): -468.796321
Heat capacity at 298.15 K (cal/mol K): 26.821
Atomization energy at 0 K (kcal/mol): -1251.95575608
Atomization energy at 298.15 K (kcal/mol): -1257.893246238
Atomization enthalpy at 298.15 K (kcal/mol): -1264.411182221
Atomization free energy at 298.15 K (kcal/mol): -1168.746180153