Molecule SMILES: CC(=O)C(O)C1(O)CC1
Rotational constants A, B, C (GHz): 2.66652, 1.20647, 1.12588
Dipole moment mu (Debye): 1.9455
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1202.7379
Zero-point vibrational energy (Hartree): 0.15646
Internal energy at 0 K (Hartree): -460.164611
Internal energy at 298.15 K (Hartree): -460.154954
Enthalpy at 298.15 K (Hartree): -460.15401
Free energy at 298.15 K (Hartree): -460.1992
Heat capacity at 298.15 K (cal/mol K): 35.907
Atomization energy at 0 K (kcal/mol): -1811.9397676081
Atomization energy at 298.15 K (kcal/mol): -1822.766180385
Atomization enthalpy at 298.15 K (kcal/mol): -1833.4350884031
Atomization free energy at 298.15 K (kcal/mol): -1683.8777308881