Molecule SMILES: CC(O)CC(O)C(C)=O
Rotational constants A, B, C (GHz): 2.97209, 0.90049, 0.73709
Dipole moment mu (Debye): 3.7268
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1567.7193
Zero-point vibrational energy (Hartree): 0.179191
Internal energy at 0 K (Hartree): -461.391097
Internal energy at 298.15 K (Hartree): -461.380521
Enthalpy at 298.15 K (Hartree): -461.379577
Free energy at 298.15 K (Hartree): -461.427141
Heat capacity at 298.15 K (cal/mol K): 38.483
Atomization energy at 0 K (kcal/mol): -1953.7191510681
Atomization energy at 298.15 K (kcal/mol): -1965.7459885621
Atomization enthalpy at 298.15 K (kcal/mol): -1977.60088859
Atomization free energy at 298.15 K (kcal/mol): -1813.1991781711