Molecule SMILES: CC1CN(C=O)C(C)=N1
Rotational constants A, B, C (GHz): 3.18793, 1.2149, 0.93215
Dipole moment mu (Debye): 2.8549
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1272.2532
Zero-point vibrational energy (Hartree): 0.159359
Internal energy at 0 K (Hartree): -419.263775
Internal energy at 298.15 K (Hartree): -419.254618
Enthalpy at 298.15 K (Hartree): -419.253674
Free energy at 298.15 K (Hartree): -419.298247
Heat capacity at 298.15 K (cal/mol K): 33.063
Atomization energy at 0 K (kcal/mol): -1849.9668130081
Atomization energy at 298.15 K (kcal/mol): -1861.106980285
Atomization enthalpy at 298.15 K (kcal/mol): -1871.775888303
Atomization free energy at 298.15 K (kcal/mol): -1721.727191241