Molecule SMILES: CC(=O)CO
Rotational constants A, B, C (GHz): 10.13982, 3.81346, 2.86965
Dipole moment mu (Debye): 2.9514
Isotropic polarizability alpha (Bohr^3): 39.33
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 440.1727
Zero-point vibrational energy (Hartree): 0.088924
Internal energy at 0 K (Hartree): -268.301176
Internal energy at 298.15 K (Hartree): -268.295084
Enthalpy at 298.15 K (Hartree): -268.29414
Free energy at 298.15 K (Hartree): -268.331307
Heat capacity at 298.15 K (cal/mol K): 19.824
Atomization energy at 0 K (kcal/mol): -1022.879830576
Atomization energy at 298.15 K (kcal/mol): -1028.833008459
Atomization enthalpy at 298.15 K (kcal/mol): -1034.760458473
Atomization free energy at 298.15 K (kcal/mol): -955.52677957