Molecule SMILES: CC1CNC2=C1N=NO2
Rotational constants A, B, C (GHz): 1.98642, 1.86293, 1.00144
Dipole moment mu (Debye): 4.8778
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.0567
HOMO-LUMO gap (Hartree): 0.1656
Electronic spatial extent r2 (Bohr^2): 1135.5031
Zero-point vibrational energy (Hartree): 0.124976
Internal energy at 0 K (Hartree): -434.088544
Internal energy at 298.15 K (Hartree): -434.080092
Enthalpy at 298.15 K (Hartree): -434.079148
Free energy at 298.15 K (Hartree): -434.122013
Heat capacity at 298.15 K (cal/mol K): 30.554
Atomization energy at 0 K (kcal/mol): -1591.746231999
Atomization energy at 298.15 K (kcal/mol): -1600.66250738
Atomization enthalpy at 298.15 K (kcal/mol): -1609.552427383
Atomization free energy at 298.15 K (kcal/mol): -1482.625554444