Molecule SMILES: OC1=NOC(=N)O1
Rotational constants A, B, C (GHz): 7.61374, 2.36968, 1.80721
Dipole moment mu (Debye): 2.6402
Isotropic polarizability alpha (Bohr^3): 42.23
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 613.2219
Zero-point vibrational energy (Hartree): 0.055405
Internal energy at 0 K (Hartree): -412.494644
Internal energy at 298.15 K (Hartree): -412.489287
Enthalpy at 298.15 K (Hartree): -412.488342
Free energy at 298.15 K (Hartree): -412.523776
Heat capacity at 298.15 K (cal/mol K): 19.522
Atomization energy at 0 K (kcal/mol): -903.045064355
Atomization energy at 298.15 K (kcal/mol): -907.681728356
Atomization enthalpy at 298.15 K (kcal/mol): -912.421303833
Atomization free energy at 298.15 K (kcal/mol): -842.680581082