Molecule SMILES: CC(O)C(O)C(C)=NO
Rotational constants A, B, C (GHz): 2.29182, 1.12276, 0.98249
Dipole moment mu (Debye): 2.217
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1312.4448
Zero-point vibrational energy (Hartree): 0.167275
Internal energy at 0 K (Hartree): -477.380704
Internal energy at 298.15 K (Hartree): -477.369896
Enthalpy at 298.15 K (Hartree): -477.368952
Free energy at 298.15 K (Hartree): -477.416733
Heat capacity at 298.15 K (cal/mol K): 39.249
Atomization energy at 0 K (kcal/mol): -1798.5932786871
Atomization energy at 298.15 K (kcal/mol): -1809.58535384
Atomization enthalpy at 298.15 K (kcal/mol): -1820.847257863
Atomization free energy at 298.15 K (kcal/mol): -1664.4412671221