Molecule SMILES: CC1OC=NC1C(C)=O
Rotational constants A, B, C (GHz): 2.62417, 1.48328, 1.08091
Dipole moment mu (Debye): 1.3831
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1129.7184
Zero-point vibrational energy (Hartree): 0.146528
Internal energy at 0 K (Hartree): -439.122956
Internal energy at 298.15 K (Hartree): -439.113986
Enthalpy at 298.15 K (Hartree): -439.113042
Free energy at 298.15 K (Hartree): -439.157703
Heat capacity at 298.15 K (cal/mol K): 32.254
Atomization energy at 0 K (kcal/mol): -1773.872561632
Atomization energy at 298.15 K (kcal/mol): -1784.2415203481
Atomization enthalpy at 298.15 K (kcal/mol): -1794.317432361
Atomization free energy at 298.15 K (kcal/mol): -1652.543068973