Molecule SMILES: CCC(OC(C)C)C=O
Rotational constants A, B, C (GHz): 1.79652, 1.10881, 0.82536
Dipole moment mu (Debye): 2.1462
Isotropic polarizability alpha (Bohr^3): 83.52
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1545.8962
Zero-point vibrational energy (Hartree): 0.201148
Internal energy at 0 K (Hartree): -425.44184
Internal energy at 298.15 K (Hartree): -425.430363
Enthalpy at 298.15 K (Hartree): -425.429418
Free energy at 298.15 K (Hartree): -425.479662
Heat capacity at 298.15 K (cal/mol K): 40.252
Atomization energy at 0 K (kcal/mol): -2121.8940731041
Atomization energy at 298.15 K (kcal/mol): -2135.133257986
Atomization enthalpy at 298.15 K (kcal/mol): -2148.173522515
Atomization free energy at 298.15 K (kcal/mol): -1969.374873109