Molecule SMILES: CCC(C=O)C(C)C
Rotational constants A, B, C (GHz): 2.37622, 1.55943, 1.01606
Dipole moment mu (Debye): 2.7243
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1226.8609
Zero-point vibrational energy (Hartree): 0.197085
Internal energy at 0 K (Hartree): -350.228141
Internal energy at 298.15 K (Hartree): -350.217713
Enthalpy at 298.15 K (Hartree): -350.216768
Free energy at 298.15 K (Hartree): -350.264123
Heat capacity at 298.15 K (cal/mol K): 36.775
Atomization energy at 0 K (kcal/mol): -2028.319931024
Atomization energy at 298.15 K (kcal/mol): -2041.3288201031
Atomization enthalpy at 298.15 K (kcal/mol): -2053.776716136
Atomization free energy at 298.15 K (kcal/mol): -1884.029256546