Molecule SMILES: C1OC2=C(O1)N=NO2
Rotational constants A, B, C (GHz): 3.7323, 2.00262, 1.31886
Dipole moment mu (Debye): 3.3544
Isotropic polarizability alpha (Bohr^3): 56.63
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0914
HOMO-LUMO gap (Hartree): 0.1356
Electronic spatial extent r2 (Bohr^2): 814.5421
Zero-point vibrational energy (Hartree): 0.059975
Internal energy at 0 K (Hartree): -450.577972
Internal energy at 298.15 K (Hartree): -450.571292
Enthalpy at 298.15 K (Hartree): -450.570348
Free energy at 298.15 K (Hartree): -450.609478
Heat capacity at 298.15 K (cal/mol K): 22.5
Atomization energy at 0 K (kcal/mol): -1051.486083359
Atomization energy at 298.15 K (kcal/mol): -1056.181733206
Atomization enthalpy at 298.15 K (kcal/mol): -1061.514304688
Atomization free energy at 298.15 K (kcal/mol): -983.484188047