Molecule SMILES: CC(CC(O)CO)=NO
Rotational constants A, B, C (GHz): 3.75336, 0.71624, 0.65182
Dipole moment mu (Debye): 2.6261
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1718.7129
Zero-point vibrational energy (Hartree): 0.16756
Internal energy at 0 K (Hartree): -477.378229
Internal energy at 298.15 K (Hartree): -477.367246
Enthalpy at 298.15 K (Hartree): -477.366302
Free energy at 298.15 K (Hartree): -477.415549
Heat capacity at 298.15 K (cal/mol K): 38.789
Atomization energy at 0 K (kcal/mol): -1797.0401939121
Atomization energy at 298.15 K (kcal/mol): -1807.92245499
Atomization enthalpy at 298.15 K (kcal/mol): -1819.1843590131
Atomization free energy at 298.15 K (kcal/mol): -1663.698296466