Molecule SMILES: C(CC=O)CO
Rotational constants A, B, C (GHz): 16.56594, 1.24175, 1.21031
Dipole moment mu (Debye): 3.2791
Isotropic polarizability alpha (Bohr^3): 51.08
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 920.2045
Zero-point vibrational energy (Hartree): 0.117582
Internal energy at 0 K (Hartree): -307.571937
Internal energy at 298.15 K (Hartree): -307.564452
Enthalpy at 298.15 K (Hartree): -307.563508
Free energy at 298.15 K (Hartree): -307.604035
Heat capacity at 298.15 K (cal/mol K): 24.408
Atomization energy at 0 K (kcal/mol): -1288.594124063
Atomization energy at 298.15 K (kcal/mol): -1296.33946765
Atomization enthalpy at 298.15 K (kcal/mol): -1304.04527817
Atomization free energy at 298.15 K (kcal/mol): -1199.977303083