Molecule SMILES: CC12OC=NC1C2CO
Rotational constants A, B, C (GHz): 2.68356, 1.51866, 1.24134
Dipole moment mu (Debye): 2.5313
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1062.9309
Zero-point vibrational energy (Hartree): 0.148027
Internal energy at 0 K (Hartree): -439.078275
Internal energy at 298.15 K (Hartree): -439.069969
Enthalpy at 298.15 K (Hartree): -439.069024
Free energy at 298.15 K (Hartree): -439.111298
Heat capacity at 298.15 K (cal/mol K): 31.385
Atomization energy at 0 K (kcal/mol): -1745.8348320031
Atomization energy at 298.15 K (kcal/mol): -1756.620456695
Atomization enthalpy at 298.15 K (kcal/mol): -1766.695741199
Atomization free energy at 298.15 K (kcal/mol): -1623.423513828