Molecule SMILES: CC(C=O)C(O)CC=O
Rotational constants A, B, C (GHz): 3.58746, 0.74633, 0.72083
Dipole moment mu (Debye): 1.675
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1592.2458
Zero-point vibrational energy (Hartree): 0.154575
Internal energy at 0 K (Hartree): -460.175784
Internal energy at 298.15 K (Hartree): -460.165028
Enthalpy at 298.15 K (Hartree): -460.164084
Free energy at 298.15 K (Hartree): -460.213242
Heat capacity at 298.15 K (cal/mol K): 36.625
Atomization energy at 0 K (kcal/mol): -1818.9509256651
Atomization energy at 298.15 K (kcal/mol): -1829.0877060511
Atomization enthalpy at 298.15 K (kcal/mol): -1839.7566140691
Atomization free energy at 298.15 K (kcal/mol): -1692.689212266