Molecule SMILES: CC(=O)C(C)(O)CC=O
Rotational constants A, B, C (GHz): 2.93449, 1.1028, 1.01109
Dipole moment mu (Debye): 0.8415
Isotropic polarizability alpha (Bohr^3): 72
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1254.5455
Zero-point vibrational energy (Hartree): 0.154202
Internal energy at 0 K (Hartree): -460.198777
Internal energy at 298.15 K (Hartree): -460.188405
Enthalpy at 298.15 K (Hartree): -460.187461
Free energy at 298.15 K (Hartree): -460.234438
Heat capacity at 298.15 K (cal/mol K): 37.235
Atomization energy at 0 K (kcal/mol): -1833.3792401021
Atomization energy at 298.15 K (kcal/mol): -1843.756983944
Atomization enthalpy at 298.15 K (kcal/mol): -1854.425891962
Atomization free energy at 298.15 K (kcal/mol): -1705.98989303