Molecule SMILES: CCOC(CC)C(C)=O
Rotational constants A, B, C (GHz): 1.73355, 1.24868, 0.7952
Dipole moment mu (Debye): 2.6277
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1550.6301
Zero-point vibrational energy (Hartree): 0.201501
Internal energy at 0 K (Hartree): -425.448589
Internal energy at 298.15 K (Hartree): -425.436981
Enthalpy at 298.15 K (Hartree): -425.436037
Free energy at 298.15 K (Hartree): -425.486577
Heat capacity at 298.15 K (cal/mol K): 40.214
Atomization energy at 0 K (kcal/mol): -2126.1291313451
Atomization energy at 298.15 K (kcal/mol): -2139.2861125481
Atomization enthalpy at 298.15 K (kcal/mol): -2152.327004586
Atomization free energy at 298.15 K (kcal/mol): -1973.7140978441