Molecule SMILES: OC1CNC2=C1N=NO2
Rotational constants A, B, C (GHz): 2.12616, 1.7523, 1.05802
Dipole moment mu (Debye): 3.6048
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0647
HOMO-LUMO gap (Hartree): 0.1725
Electronic spatial extent r2 (Bohr^2): 1071.1296
Zero-point vibrational energy (Hartree): 0.10151
Internal energy at 0 K (Hartree): -470.013843
Internal energy at 298.15 K (Hartree): -470.005728
Enthalpy at 298.15 K (Hartree): -470.004784
Free energy at 298.15 K (Hartree): -470.047025
Heat capacity at 298.15 K (cal/mol K): 29.205
Atomization energy at 0 K (kcal/mol): -1408.537449341
Atomization energy at 298.15 K (kcal/mol): -1415.887462258
Atomization enthalpy at 298.15 K (kcal/mol): -1423.591390251
Atomization free energy at 298.15 K (kcal/mol): -1312.351614803