Molecule SMILES: CC(C)C=O
Rotational constants A, B, C (GHz): 7.66289, 3.70925, 2.79937
Dipole moment mu (Debye): 2.6921
Isotropic polarizability alpha (Bohr^3): 46.58
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 482.0475
Zero-point vibrational energy (Hartree): 0.112328
Internal energy at 0 K (Hartree): -232.364952
Internal energy at 298.15 K (Hartree): -232.358577
Enthalpy at 298.15 K (Hartree): -232.357633
Free energy at 298.15 K (Hartree): -232.394589
Heat capacity at 298.15 K (cal/mol K): 21.434
Atomization energy at 0 K (kcal/mol): -1199.233077409
Atomization energy at 298.15 K (kcal/mol): -1206.786403242
Atomization enthalpy at 298.15 K (kcal/mol): -1213.899845266
Atomization free energy at 298.15 K (kcal/mol): -1118.455098857