Molecule SMILES: CC1NCC2=C1N=NO2
Rotational constants A, B, C (GHz): 2.98673, 1.62368, 1.11107
Dipole moment mu (Debye): 3.9185
Isotropic polarizability alpha (Bohr^3): 72.0
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.1937
Electronic spatial extent r2 (Bohr^2): 1052.3765
Zero-point vibrational energy (Hartree): 0.124433
Internal energy at 0 K (Hartree): -434.033191
Internal energy at 298.15 K (Hartree): -434.024986
Enthalpy at 298.15 K (Hartree): -434.024042
Free energy at 298.15 K (Hartree): -434.067315
Heat capacity at 298.15 K (cal/mol K): 29.183
Atomization energy at 0 K (kcal/mol): -1557.011726322
Atomization energy at 298.15 K (kcal/mol): -1566.0829964261
Atomization enthalpy at 298.15 K (kcal/mol): -1574.972916429
Atomization free energy at 298.15 K (kcal/mol): -1448.3020671621