Molecule SMILES: CC(O)CC(CO)C=O
Rotational constants A, B, C (GHz): 2.38314, 0.90361, 0.76943
Dipole moment mu (Debye): 3.2954
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1567.4436
Zero-point vibrational energy (Hartree): 0.179003
Internal energy at 0 K (Hartree): -461.366971
Internal energy at 298.15 K (Hartree): -461.356011
Enthalpy at 298.15 K (Hartree): -461.355067
Free energy at 298.15 K (Hartree): -461.403659
Heat capacity at 298.15 K (cal/mol K): 38.826
Atomization energy at 0 K (kcal/mol): -1938.5798689341
Atomization energy at 298.15 K (kcal/mol): -1950.3657429721
Atomization enthalpy at 298.15 K (kcal/mol): -1962.2206430001
Atomization free energy at 298.15 K (kcal/mol): -1798.464011833