Molecule SMILES: CCC(CCO)C(C)=O
Rotational constants A, B, C (GHz): 1.61359, 1.1195, 0.76452
Dipole moment mu (Debye): 2.4039
Isotropic polarizability alpha (Bohr^3): 82.55
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1605.1559
Zero-point vibrational energy (Hartree): 0.20257
Internal energy at 0 K (Hartree): -425.449664
Internal energy at 298.15 K (Hartree): -425.438114
Enthalpy at 298.15 K (Hartree): -425.43717
Free energy at 298.15 K (Hartree): -425.487531
Heat capacity at 298.15 K (cal/mol K): 40.341
Atomization energy at 0 K (kcal/mol): -2126.8037035201
Atomization energy at 298.15 K (kcal/mol): -2139.9970802451
Atomization enthalpy at 298.15 K (kcal/mol): -2153.037972283
Atomization free energy at 298.15 K (kcal/mol): -1974.31274143