Molecule SMILES: N=C1OC=NOC1=N
Rotational constants A, B, C (GHz): 3.29504, 2.59782, 1.45259
Dipole moment mu (Debye): 2.9771
Isotropic polarizability alpha (Bohr^3): 57.28
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): -0.064
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 763.8764
Zero-point vibrational energy (Hartree): 0.072266
Internal energy at 0 K (Hartree): -430.679574
Internal energy at 298.15 K (Hartree): -430.67316
Enthalpy at 298.15 K (Hartree): -430.672215
Free energy at 298.15 K (Hartree): -430.71098
Heat capacity at 298.15 K (cal/mol K): 22.968
Atomization energy at 0 K (kcal/mol): -1102.971314282
Atomization energy at 298.15 K (kcal/mol): -1108.722434267
Atomization enthalpy at 298.15 K (kcal/mol): -1114.647374245
Atomization free energy at 298.15 K (kcal/mol): -1028.169103937