Molecule SMILES: CC(=NO)C(O)C1CO1
Rotational constants A, B, C (GHz): 3.45295, 0.90935, 0.90679
Dipole moment mu (Debye): 1.4296
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1360.9495
Zero-point vibrational energy (Hartree): 0.144782
Internal energy at 0 K (Hartree): -476.153638
Internal energy at 298.15 K (Hartree): -476.143813
Enthalpy at 298.15 K (Hartree): -476.142869
Free energy at 298.15 K (Hartree): -476.189509
Heat capacity at 298.15 K (cal/mol K): 35.03
Atomization energy at 0 K (kcal/mol): -1656.4499400071
Atomization energy at 298.15 K (kcal/mol): -1666.281751019
Atomization enthalpy at 298.15 K (kcal/mol): -1676.357663032
Atomization free energy at 298.15 K (kcal/mol): -1535.569743792