Molecule SMILES: N=COC1=NOC(=N)O1
Rotational constants A, B, C (GHz): 7.15434, 0.90193, 0.80261
Dipole moment mu (Debye): 3.0483
Isotropic polarizability alpha (Bohr^3): 61.61
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1307.555
Zero-point vibrational energy (Hartree): 0.076734
Internal energy at 0 K (Hartree): -505.914147
Internal energy at 298.15 K (Hartree): -505.90656
Enthalpy at 298.15 K (Hartree): -505.905616
Free energy at 298.15 K (Hartree): -505.94742
Heat capacity at 298.15 K (cal/mol K): 26.392
Atomization energy at 0 K (kcal/mol): -1209.6440792281
Atomization energy at 298.15 K (kcal/mol): -1215.5476839
Atomization enthalpy at 298.15 K (kcal/mol): -1222.065619883
Atomization free energy at 298.15 K (kcal/mol): -1126.6302861091