Molecule SMILES: C(CC(=O)CC=O)CO
Rotational constants A, B, C (GHz): 4.51583, 0.54623, 0.51941
Dipole moment mu (Debye): 3.4224
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 2075.4774
Zero-point vibrational energy (Hartree): 0.155077
Internal energy at 0 K (Hartree): -460.183546
Internal energy at 298.15 K (Hartree): -460.172817
Enthalpy at 298.15 K (Hartree): -460.171873
Free energy at 298.15 K (Hartree): -460.221872
Heat capacity at 298.15 K (cal/mol K): 35.959
Atomization energy at 0 K (kcal/mol): -1823.8216505231
Atomization energy at 298.15 K (kcal/mol): -1833.975373652
Atomization enthalpy at 298.15 K (kcal/mol): -1844.64428167
Atomization free energy at 298.15 K (kcal/mol): -1698.104614936