Molecule SMILES: CCC(=O)OC1CC1O
Rotational constants A, B, C (GHz): 3.9928, 0.82833, 0.72915
Dipole moment mu (Debye): 1.2876
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1579.5143
Zero-point vibrational energy (Hartree): 0.156035
Internal energy at 0 K (Hartree): -460.176425
Internal energy at 298.15 K (Hartree): -460.166242
Enthalpy at 298.15 K (Hartree): -460.165298
Free energy at 298.15 K (Hartree): -460.213588
Heat capacity at 298.15 K (cal/mol K): 35.484
Atomization energy at 0 K (kcal/mol): -1819.3531589341
Atomization energy at 298.15 K (kcal/mol): -1829.8495019771
Atomization enthalpy at 298.15 K (kcal/mol): -1840.5184099951
Atomization free energy at 298.15 K (kcal/mol): -1692.90633038