Molecule SMILES: CC(O)(CO)COC=N
Rotational constants A, B, C (GHz): 3.58147, 0.85236, 0.83065
Dipole moment mu (Debye): 1.6514
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1460.0592
Zero-point vibrational energy (Hartree): 0.168362
Internal energy at 0 K (Hartree): -477.414207
Internal energy at 298.15 K (Hartree): -477.403762
Enthalpy at 298.15 K (Hartree): -477.402817
Free energy at 298.15 K (Hartree): -477.450043
Heat capacity at 298.15 K (cal/mol K): 37.795
Atomization energy at 0 K (kcal/mol): -1819.6167127141
Atomization energy at 298.15 K (kcal/mol): -1830.836573634
Atomization enthalpy at 298.15 K (kcal/mol): -1842.097850148
Atomization free energy at 298.15 K (kcal/mol): -1685.343591912