Molecule SMILES: COC(=O)CC(O)C=O
Rotational constants A, B, C (GHz): 4.67703, 0.72325, 0.72156
Dipole moment mu (Debye): 2.4991
Isotropic polarizability alpha (Bohr^3): 67.39
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1590.5707
Zero-point vibrational energy (Hartree): 0.132484
Internal energy at 0 K (Hartree): -496.137752
Internal energy at 298.15 K (Hartree): -496.12773
Enthalpy at 298.15 K (Hartree): -496.126786
Free energy at 298.15 K (Hartree): -496.174345
Heat capacity at 298.15 K (cal/mol K): 33.867
Atomization energy at 0 K (kcal/mol): -1658.7522705281
Atomization energy at 298.15 K (kcal/mol): -1667.571909523
Atomization enthalpy at 298.15 K (kcal/mol): -1677.054825531
Atomization free energy at 298.15 K (kcal/mol): -1545.0626999441