Molecule SMILES: CC1OC(C1O)C(C)=O
Rotational constants A, B, C (GHz): 2.851, 1.15729, 0.91425
Dipole moment mu (Debye): 2.9063
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1307.1378
Zero-point vibrational energy (Hartree): 0.155756
Internal energy at 0 K (Hartree): -460.163082
Internal energy at 298.15 K (Hartree): -460.153047
Enthalpy at 298.15 K (Hartree): -460.152103
Free energy at 298.15 K (Hartree): -460.199145
Heat capacity at 298.15 K (cal/mol K): 35.508
Atomization energy at 0 K (kcal/mol): -1810.9803063471
Atomization energy at 298.15 K (kcal/mol): -1821.569520722
Atomization enthalpy at 298.15 K (kcal/mol): -1832.23842874
Atomization free energy at 298.15 K (kcal/mol): -1683.843217893