Molecule SMILES: C1C2NC2C2=C1N=NO2
Rotational constants A, B, C (GHz): 4.02315, 1.59841, 1.24585
Dipole moment mu (Debye): 5.1689
Isotropic polarizability alpha (Bohr^3): 67.94
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 936.1713
Zero-point vibrational energy (Hartree): 0.1027
Internal energy at 0 K (Hartree): -432.812215
Internal energy at 298.15 K (Hartree): -432.80566
Enthalpy at 298.15 K (Hartree): -432.804716
Free energy at 298.15 K (Hartree): -432.843159
Heat capacity at 298.15 K (cal/mol K): 25.236
Atomization energy at 0 K (kcal/mol): -1418.689917452
Atomization energy at 298.15 K (kcal/mol): -1427.019471918
Atomization enthalpy at 298.15 K (kcal/mol): -1434.723399911
Atomization free energy at 298.15 K (kcal/mol): -1321.3557414441