Molecule SMILES: CCC(=O)CO
Rotational constants A, B, C (GHz): 9.27952, 1.97063, 1.67949
Dipole moment mu (Debye): 3.84
Isotropic polarizability alpha (Bohr^3): 50.24
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 723.3895
Zero-point vibrational energy (Hartree): 0.116949
Internal energy at 0 K (Hartree): -307.58009
Internal energy at 298.15 K (Hartree): -307.572434
Enthalpy at 298.15 K (Hartree): -307.571489
Free energy at 298.15 K (Hartree): -307.612431
Heat capacity at 298.15 K (cal/mol K): 25.279
Atomization energy at 0 K (kcal/mol): -1293.71020494
Atomization energy at 298.15 K (kcal/mol): -1301.348244488
Atomization enthalpy at 298.15 K (kcal/mol): -1309.053427499
Atomization free energy at 298.15 K (kcal/mol): -1205.245868647