Molecule SMILES: CC(=O)OC1CC(O)C1
Rotational constants A, B, C (GHz): 4.5964, 0.77513, 0.73647
Dipole moment mu (Debye): 2.286
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1569.4343
Zero-point vibrational energy (Hartree): 0.157093
Internal energy at 0 K (Hartree): -460.189327
Internal energy at 298.15 K (Hartree): -460.179649
Enthalpy at 298.15 K (Hartree): -460.178705
Free energy at 298.15 K (Hartree): -460.225546
Heat capacity at 298.15 K (cal/mol K): 34.393
Atomization energy at 0 K (kcal/mol): -1827.4492800521
Atomization energy at 298.15 K (kcal/mol): -1838.26251514
Atomization enthalpy at 298.15 K (kcal/mol): -1848.931423158
Atomization free energy at 298.15 K (kcal/mol): -1700.4100830021