Molecule SMILES: CC(CO)C=O
Rotational constants A, B, C (GHz): 5.49762, 2.51451, 1.86401
Dipole moment mu (Debye): 1.4722
Isotropic polarizability alpha (Bohr^3): 50.03
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 656.247
Zero-point vibrational energy (Hartree): 0.117353
Internal energy at 0 K (Hartree): -307.574899
Internal energy at 298.15 K (Hartree): -307.567493
Enthalpy at 298.15 K (Hartree): -307.566549
Free energy at 298.15 K (Hartree): -307.606203
Heat capacity at 298.15 K (cal/mol K): 24.974
Atomization energy at 0 K (kcal/mol): -1290.452805721
Atomization energy at 298.15 K (kcal/mol): -1298.247722519
Atomization enthalpy at 298.15 K (kcal/mol): -1305.953533039
Atomization free energy at 298.15 K (kcal/mol): -1201.337742595