Molecule SMILES: OC1=NOC(OC=N)=N1
Rotational constants A, B, C (GHz): 7.41343, 0.8882, 0.79317
Dipole moment mu (Debye): 0.9402
Isotropic polarizability alpha (Bohr^3): 60.6
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1312.3039
Zero-point vibrational energy (Hartree): 0.07739
Internal energy at 0 K (Hartree): -505.934183
Internal energy at 298.15 K (Hartree): -505.926498
Enthalpy at 298.15 K (Hartree): -505.925554
Free energy at 298.15 K (Hartree): -505.968246
Heat capacity at 298.15 K (cal/mol K): 26.543
Atomization energy at 0 K (kcal/mol): -1222.2168495521
Atomization energy at 298.15 K (kcal/mol): -1228.058958342
Atomization enthalpy at 298.15 K (kcal/mol): -1234.576894325
Atomization free energy at 298.15 K (kcal/mol): -1139.698788543