Molecule SMILES: N=C1ON=CC(=O)N=C1
Rotational constants A, B, C (GHz): 3.26878, 1.54812, 1.18675
Dipole moment mu (Debye): 2.005
Isotropic polarizability alpha (Bohr^3): 66.46
HOMO energy (Hartree): -0.2796
LUMO energy (Hartree): -0.1138
HOMO-LUMO gap (Hartree): 0.1659
Electronic spatial extent r2 (Bohr^2): 967.3519
Zero-point vibrational energy (Hartree): 0.076825
Internal energy at 0 K (Hartree): -468.76278
Internal energy at 298.15 K (Hartree): -468.755565
Enthalpy at 298.15 K (Hartree): -468.754621
Free energy at 298.15 K (Hartree): -468.794935
Heat capacity at 298.15 K (cal/mol K): 26.19
Atomization energy at 0 K (kcal/mol): -1251.335777188
Atomization energy at 298.15 K (kcal/mol): -1257.473442717
Atomization enthalpy at 298.15 K (kcal/mol): -1263.9913787
Atomization free energy at 298.15 K (kcal/mol): -1167.876452679