Molecule SMILES: CC(=NO)C(O)CCO
Rotational constants A, B, C (GHz): 3.13844, 0.71453, 0.67797
Dipole moment mu (Debye): 0.8159
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1717.4597
Zero-point vibrational energy (Hartree): 0.166946
Internal energy at 0 K (Hartree): -477.37159
Internal energy at 298.15 K (Hartree): -477.360301
Enthalpy at 298.15 K (Hartree): -477.359357
Free energy at 298.15 K (Hartree): -477.408907
Heat capacity at 298.15 K (cal/mol K): 39.333
Atomization energy at 0 K (kcal/mol): -1792.8741616611
Atomization energy at 298.15 K (kcal/mol): -1803.564404985
Atomization enthalpy at 298.15 K (kcal/mol): -1814.826309008
Atomization free energy at 298.15 K (kcal/mol): -1659.530381688