Molecule SMILES: N=C1ON=CC(=O)C=C1
Rotational constants A, B, C (GHz): 3.44651, 1.37336, 0.98204
Dipole moment mu (Debye): 0.9626
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): -0.1096
HOMO-LUMO gap (Hartree): 0.1639
Electronic spatial extent r2 (Bohr^2): 1093.6288
Zero-point vibrational energy (Hartree): 0.089069
Internal energy at 0 K (Hartree): -452.711339
Internal energy at 298.15 K (Hartree): -452.703875
Enthalpy at 298.15 K (Hartree): -452.702931
Free energy at 298.15 K (Hartree): -452.745048
Heat capacity at 298.15 K (cal/mol K): 26.831
Atomization energy at 0 K (kcal/mol): -1367.660258063
Atomization energy at 298.15 K (kcal/mol): -1374.530854104
Atomization enthalpy at 298.15 K (kcal/mol): -1381.641786092
Atomization free energy at 298.15 K (kcal/mol): -1278.798708573