Molecule SMILES: CC1CC2=C(O)N=NN12
Rotational constants A, B, C (GHz): 3.82052, 1.28826, 1.02883
Dipole moment mu (Debye): 3.9296
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1137.2844
Zero-point vibrational energy (Hartree): 0.12557
Internal energy at 0 K (Hartree): -434.033138
Internal energy at 298.15 K (Hartree): -434.025444
Enthalpy at 298.15 K (Hartree): -434.0245
Free energy at 298.15 K (Hartree): -434.065481
Heat capacity at 298.15 K (cal/mol K): 28.964
Atomization energy at 0 K (kcal/mol): -1556.9784683451
Atomization energy at 298.15 K (kcal/mol): -1566.370395548
Atomization enthalpy at 298.15 K (kcal/mol): -1575.260315551
Atomization free energy at 298.15 K (kcal/mol): -1447.151215656