Molecule SMILES: CCOC(C)C(C)=O
Rotational constants A, B, C (GHz): 3.4635, 1.20866, 0.94528
Dipole moment mu (Debye): 2.8073
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1268.4367
Zero-point vibrational energy (Hartree): 0.173001
Internal energy at 0 K (Hartree): -386.161489
Internal energy at 298.15 K (Hartree): -386.151253
Enthalpy at 298.15 K (Hartree): -386.150308
Free energy at 298.15 K (Hartree): -386.197689
Heat capacity at 298.15 K (cal/mol K): 35.335
Atomization energy at 0 K (kcal/mol): -1850.1619683071
Atomization energy at 298.15 K (kcal/mol): -1861.513606117
Atomization enthalpy at 298.15 K (kcal/mol): -1872.77551014
Atomization free energy at 298.15 K (kcal/mol): -1719.123028891