Molecule SMILES: CCCC(O)CC(C)=O
Rotational constants A, B, C (GHz): 4.01876, 0.64721, 0.60973
Dipole moment mu (Debye): 3.5073
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1933.9691
Zero-point vibrational energy (Hartree): 0.202065
Internal energy at 0 K (Hartree): -425.456414
Internal energy at 298.15 K (Hartree): -425.444943
Enthalpy at 298.15 K (Hartree): -425.443999
Free energy at 298.15 K (Hartree): -425.494436
Heat capacity at 298.15 K (cal/mol K): 40.376
Atomization energy at 0 K (kcal/mol): -2131.0393892701
Atomization energy at 298.15 K (kcal/mol): -2144.2823392061
Atomization enthalpy at 298.15 K (kcal/mol): -2157.3232312441
Atomization free energy at 298.15 K (kcal/mol): -1978.645691075