Molecule SMILES: CCC(O)CC(C)C
Rotational constants A, B, C (GHz): 4.03347, 0.89654, 0.87658
Dipole moment mu (Debye): 1.3154
Isotropic polarizability alpha (Bohr^3): 82.13
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3316
Electronic spatial extent r2 (Bohr^2): 1498.9312
Zero-point vibrational energy (Hartree): 0.220968
Internal energy at 0 K (Hartree): -351.421805
Internal energy at 298.15 K (Hartree): -351.411033
Enthalpy at 298.15 K (Hartree): -351.410089
Free energy at 298.15 K (Hartree): -351.457697
Heat capacity at 298.15 K (cal/mol K): 39.155
Atomization energy at 0 K (kcal/mol): -2149.503214086
Atomization energy at 298.15 K (kcal/mol): -2164.073345557
Atomization enthalpy at 298.15 K (kcal/mol): -2177.707861109
Atomization free energy at 298.15 K (kcal/mol): -1991.785102026