Molecule SMILES: CC(=O)C(C)(O)CCO
Rotational constants A, B, C (GHz): 2.76897, 1.05818, 0.96793
Dipole moment mu (Debye): 3.4784
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1333.9944
Zero-point vibrational energy (Hartree): 0.178759
Internal energy at 0 K (Hartree): -461.384233
Internal energy at 298.15 K (Hartree): -461.373413
Enthalpy at 298.15 K (Hartree): -461.372469
Free energy at 298.15 K (Hartree): -461.420367
Heat capacity at 298.15 K (cal/mol K): 39.566
Atomization energy at 0 K (kcal/mol): -1949.4119292921
Atomization energy at 298.15 K (kcal/mol): -1961.28565459
Atomization enthalpy at 298.15 K (kcal/mol): -1973.140554618
Atomization free energy at 298.15 K (kcal/mol): -1808.948432205