Molecule SMILES: CC1=CNC2=C1N=NO2
Rotational constants A, B, C (GHz): 2.01333, 1.98451, 1.00564
Dipole moment mu (Debye): 4.2638
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.1968
LUMO energy (Hartree): -0.066
HOMO-LUMO gap (Hartree): 0.1308
Electronic spatial extent r2 (Bohr^2): 1096.0808
Zero-point vibrational energy (Hartree): 0.100814
Internal energy at 0 K (Hartree): -432.897206
Internal energy at 298.15 K (Hartree): -432.888979
Enthalpy at 298.15 K (Hartree): -432.888035
Free energy at 298.15 K (Hartree): -432.930144
Heat capacity at 298.15 K (cal/mol K): 29.652
Atomization energy at 0 K (kcal/mol): -1472.022534871
Atomization energy at 298.15 K (kcal/mol): -1479.302894289
Atomization enthalpy at 298.15 K (kcal/mol): -1487.006822282
Atomization free energy at 298.15 K (kcal/mol): -1375.939611809