Molecule SMILES: CC(CCCO)C(C)=O
Rotational constants A, B, C (GHz): 3.6727, 0.6115, 0.57623
Dipole moment mu (Debye): 1.4491
Isotropic polarizability alpha (Bohr^3): 83.04
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1995.8983
Zero-point vibrational energy (Hartree): 0.202109
Internal energy at 0 K (Hartree): -425.449223
Internal energy at 298.15 K (Hartree): -425.437489
Enthalpy at 298.15 K (Hartree): -425.436545
Free energy at 298.15 K (Hartree): -425.487735
Heat capacity at 298.15 K (cal/mol K): 40.48
Atomization energy at 0 K (kcal/mol): -2126.5269720511
Atomization energy at 298.15 K (kcal/mol): -2139.6048871201
Atomization enthalpy at 298.15 K (kcal/mol): -2152.6457791581
Atomization free energy at 298.15 K (kcal/mol): -1974.440753266