Molecule SMILES: CC(CO)COC(C)=N
Rotational constants A, B, C (GHz): 4.14511, 0.66314, 0.60642
Dipole moment mu (Debye): 0.4208
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1877.6213
Zero-point vibrational energy (Hartree): 0.191507
Internal energy at 0 K (Hartree): -441.496392
Internal energy at 298.15 K (Hartree): -441.485118
Enthalpy at 298.15 K (Hartree): -441.484174
Free energy at 298.15 K (Hartree): -441.53392
Heat capacity at 298.15 K (cal/mol K): 39.276
Atomization energy at 0 K (kcal/mol): -2007.5217727281
Atomization energy at 298.15 K (kcal/mol): -2019.999161684
Atomization enthalpy at 298.15 K (kcal/mol): -2032.447057717
Atomization free energy at 298.15 K (kcal/mol): -1861.195459054