Molecule SMILES: CCC(C)OCC(C)=O
Rotational constants A, B, C (GHz): 2.62435, 0.8582, 0.68399
Dipole moment mu (Debye): 3.3494
Isotropic polarizability alpha (Bohr^3): 84.07
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 1734.1395
Zero-point vibrational energy (Hartree): 0.20093
Internal energy at 0 K (Hartree): -425.447189
Internal energy at 298.15 K (Hartree): -425.435573
Enthalpy at 298.15 K (Hartree): -425.434629
Free energy at 298.15 K (Hartree): -425.485662
Heat capacity at 298.15 K (cal/mol K): 40.291
Atomization energy at 0 K (kcal/mol): -2125.2506187451
Atomization energy at 298.15 K (kcal/mol): -2138.402579876
Atomization enthalpy at 298.15 K (kcal/mol): -2151.443471914
Atomization free energy at 298.15 K (kcal/mol): -1973.139927109