Molecule SMILES: CCCOC(C)(C)C=O
Rotational constants A, B, C (GHz): 3.63979, 0.71461, 0.69531
Dipole moment mu (Debye): 2.7755
Isotropic polarizability alpha (Bohr^3): 83.15
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1767.4298
Zero-point vibrational energy (Hartree): 0.200684
Internal energy at 0 K (Hartree): -425.43986
Internal energy at 298.15 K (Hartree): -425.428107
Enthalpy at 298.15 K (Hartree): -425.427163
Free energy at 298.15 K (Hartree): -425.481123
Heat capacity at 298.15 K (cal/mol K): 40.726
Atomization energy at 0 K (kcal/mol): -2120.6516052841
Atomization energy at 298.15 K (kcal/mol): -2133.717597682
Atomization enthalpy at 298.15 K (kcal/mol): -2146.75848972
Atomization free energy at 298.15 K (kcal/mol): -1970.2916637581