Molecule SMILES: COCC(C)CCC=O
Rotational constants A, B, C (GHz): 4.65551, 0.52915, 0.49499
Dipole moment mu (Debye): 2.9351
Isotropic polarizability alpha (Bohr^3): 85.03
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 2217.0933
Zero-point vibrational energy (Hartree): 0.202207
Internal energy at 0 K (Hartree): -425.430563
Internal energy at 298.15 K (Hartree): -425.419142
Enthalpy at 298.15 K (Hartree): -425.418197
Free energy at 298.15 K (Hartree): -425.468756
Heat capacity at 298.15 K (cal/mol K): 39.055
Atomization energy at 0 K (kcal/mol): -2114.8176541111
Atomization energy at 298.15 K (kcal/mol): -2128.0919794971
Atomization enthalpy at 298.15 K (kcal/mol): -2141.132244026
Atomization free energy at 298.15 K (kcal/mol): -1962.5312599551