Molecule SMILES: CC(CO)COC=N
Rotational constants A, B, C (GHz): 6.61381, 0.78605, 0.73637
Dipole moment mu (Debye): 4.5461
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1516.5343
Zero-point vibrational energy (Hartree): 0.163227
Internal energy at 0 K (Hartree): -402.190339
Internal energy at 298.15 K (Hartree): -402.180343
Enthalpy at 298.15 K (Hartree): -402.179399
Free energy at 298.15 K (Hartree): -402.226455
Heat capacity at 298.15 K (cal/mol K): 33.841
Atomization energy at 0 K (kcal/mol): -1719.6614316131
Atomization energy at 298.15 K (kcal/mol): -1730.27449133
Atomization enthalpy at 298.15 K (kcal/mol): -1740.944026857
Atomization free energy at 298.15 K (kcal/mol): -1594.947155408