Molecule SMILES: CCOC(C)CCC=O
Rotational constants A, B, C (GHz): 2.4644, 0.71117, 0.57955
Dipole moment mu (Debye): 3.4665
Isotropic polarizability alpha (Bohr^3): 85.05
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1950.3643
Zero-point vibrational energy (Hartree): 0.201725
Internal energy at 0 K (Hartree): -425.440477
Internal energy at 298.15 K (Hartree): -425.429019
Enthalpy at 298.15 K (Hartree): -425.428075
Free energy at 298.15 K (Hartree): -425.478976
Heat capacity at 298.15 K (cal/mol K): 39.406
Atomization energy at 0 K (kcal/mol): -2121.0387783371
Atomization energy at 298.15 K (kcal/mol): -2134.2898858901
Atomization enthalpy at 298.15 K (kcal/mol): -2147.330777928
Atomization free energy at 298.15 K (kcal/mol): -1968.9444019351