Molecule SMILES: CC(=O)C1(O)CC(O)C1
Rotational constants A, B, C (GHz): 2.51578, 1.45918, 1.09543
Dipole moment mu (Debye): 3.6626
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1146.1211
Zero-point vibrational energy (Hartree): 0.156551
Internal energy at 0 K (Hartree): -460.170065
Internal energy at 298.15 K (Hartree): -460.160661
Enthalpy at 298.15 K (Hartree): -460.159717
Free energy at 298.15 K (Hartree): -460.204285
Heat capacity at 298.15 K (cal/mol K): 35.52
Atomization energy at 0 K (kcal/mol): -1815.3622016941
Atomization energy at 298.15 K (kcal/mol): -1826.347374248
Atomization enthalpy at 298.15 K (kcal/mol): -1837.016282266
Atomization free energy at 298.15 K (kcal/mol): -1687.0686141531