Molecule SMILES: CN1CC2=C(C1)N=NO2
Rotational constants A, B, C (GHz): 3.04167, 1.2449, 0.90386
Dipole moment mu (Debye): 3.8522
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0671
HOMO-LUMO gap (Hartree): 0.1612
Electronic spatial extent r2 (Bohr^2): 1232.7437
Zero-point vibrational energy (Hartree): 0.123688
Internal energy at 0 K (Hartree): -434.055379
Internal energy at 298.15 K (Hartree): -434.046943
Enthalpy at 298.15 K (Hartree): -434.045999
Free energy at 298.15 K (Hartree): -434.088766
Heat capacity at 298.15 K (cal/mol K): 30.238
Atomization energy at 0 K (kcal/mol): -1570.934896014
Atomization energy at 298.15 K (kcal/mol): -1579.861211539
Atomization enthalpy at 298.15 K (kcal/mol): -1588.751131542
Atomization free energy at 298.15 K (kcal/mol): -1461.7627627211