Molecule SMILES: CC1(COC(N)=N1)C#N
Rotational constants A, B, C (GHz): 2.8785, 1.23756, 1.17007
Dipole moment mu (Debye): 4.2909
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1121.3872
Zero-point vibrational energy (Hartree): 0.124892
Internal energy at 0 K (Hartree): -434.107284
Internal energy at 298.15 K (Hartree): -434.098644
Enthalpy at 298.15 K (Hartree): -434.0977
Free energy at 298.15 K (Hartree): -434.140867
Heat capacity at 298.15 K (cal/mol K): 31.865
Atomization energy at 0 K (kcal/mol): -1603.505750659
Atomization energy at 298.15 K (kcal/mol): -1612.304054348
Atomization enthalpy at 298.15 K (kcal/mol): -1621.193974351
Atomization free energy at 298.15 K (kcal/mol): -1494.45660913