Molecule SMILES: N=C1OC(C=O)=NC=C1
Rotational constants A, B, C (GHz): 3.07039, 1.43566, 0.97825
Dipole moment mu (Debye): 2.422
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.1062
HOMO-LUMO gap (Hartree): 0.1475
Electronic spatial extent r2 (Bohr^2): 1102.9936
Zero-point vibrational energy (Hartree): 0.08979
Internal energy at 0 K (Hartree): -452.781599
Internal energy at 298.15 K (Hartree): -452.774325
Enthalpy at 298.15 K (Hartree): -452.773381
Free energy at 298.15 K (Hartree): -452.813855
Heat capacity at 298.15 K (cal/mol K): 26.413
Atomization energy at 0 K (kcal/mol): -1411.7490404031
Atomization energy at 298.15 K (kcal/mol): -1418.738863154
Atomization enthalpy at 298.15 K (kcal/mol): -1425.849795142
Atomization free energy at 298.15 K (kcal/mol): -1321.975720336