Molecule SMILES: C1OC2=C(C=C1)N=NO2
Rotational constants A, B, C (GHz): 3.01219, 1.53346, 1.02335
Dipole moment mu (Debye): 4.7295
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): -0.0696
HOMO-LUMO gap (Hartree): 0.1504
Electronic spatial extent r2 (Bohr^2): 1059.9559
Zero-point vibrational energy (Hartree): 0.089218
Internal energy at 0 K (Hartree): -452.760052
Internal energy at 298.15 K (Hartree): -452.752384
Enthalpy at 298.15 K (Hartree): -452.75144
Free energy at 298.15 K (Hartree): -452.793607
Heat capacity at 298.15 K (cal/mol K): 27.011
Atomization energy at 0 K (kcal/mol): -1398.22810398
Atomization energy at 298.15 K (kcal/mol): -1404.9706881851
Atomization enthalpy at 298.15 K (kcal/mol): -1412.0816201731
Atomization free energy at 298.15 K (kcal/mol): -1309.269918104