Molecule SMILES: CC(C)C(=O)C
Rotational constants A, B, C (GHz): 4.73706, 2.78011, 2.2501
Dipole moment mu (Debye): 2.5905
Isotropic polarizability alpha (Bohr^3): 56.8
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 650.5524
Zero-point vibrational energy (Hartree): 0.140412
Internal energy at 0 K (Hartree): -271.665153
Internal energy at 298.15 K (Hartree): -271.657306
Enthalpy at 298.15 K (Hartree): -271.656362
Free energy at 298.15 K (Hartree): -271.697004
Heat capacity at 298.15 K (cal/mol K): 27.077
Atomization energy at 0 K (kcal/mol): -1483.421235856
Atomization energy at 298.15 K (kcal/mol): -1492.717154182
Atomization enthalpy at 298.15 K (kcal/mol): -1501.608956712
Atomization free energy at 298.15 K (kcal/mol): -1381.534482053