Molecule SMILES: CC(=O)CC(O)C1CO1
Rotational constants A, B, C (GHz): 3.22067, 0.92106, 0.82622
Dipole moment mu (Debye): 1.4271
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1448.5037
Zero-point vibrational energy (Hartree): 0.156263
Internal energy at 0 K (Hartree): -460.159223
Internal energy at 298.15 K (Hartree): -460.149407
Enthalpy at 298.15 K (Hartree): -460.148463
Free energy at 298.15 K (Hartree): -460.195052
Heat capacity at 298.15 K (cal/mol K): 34.99
Atomization energy at 0 K (kcal/mol): -1808.5587491161
Atomization energy at 298.15 K (kcal/mol): -1819.285387962
Atomization enthalpy at 298.15 K (kcal/mol): -1829.95429598
Atomization free energy at 298.15 K (kcal/mol): -1681.274823556