Molecule SMILES: CC(C)CC=O
Rotational constants A, B, C (GHz): 7.05919, 1.96028, 1.67683
Dipole moment mu (Debye): 2.7416
Isotropic polarizability alpha (Bohr^3): 57.47
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 750.1795
Zero-point vibrational energy (Hartree): 0.140549
Internal energy at 0 K (Hartree): -271.653205
Internal energy at 298.15 K (Hartree): -271.645574
Enthalpy at 298.15 K (Hartree): -271.644629
Free energy at 298.15 K (Hartree): -271.685015
Heat capacity at 298.15 K (cal/mol K): 26.267
Atomization energy at 0 K (kcal/mol): -1475.923758324
Atomization energy at 298.15 K (kcal/mol): -1485.355218594
Atomization enthalpy at 298.15 K (kcal/mol): -1494.246393615
Atomization free energy at 298.15 K (kcal/mol): -1374.0112766521