Molecule SMILES: CCCC(O)C(C)C=O
Rotational constants A, B, C (GHz): 3.30255, 0.73899, 0.64157
Dipole moment mu (Debye): 3.038
Isotropic polarizability alpha (Bohr^3): 83.4
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1807.2975
Zero-point vibrational energy (Hartree): 0.202042
Internal energy at 0 K (Hartree): -425.444348
Internal energy at 298.15 K (Hartree): -425.432872
Enthalpy at 298.15 K (Hartree): -425.431928
Free energy at 298.15 K (Hartree): -425.481898
Heat capacity at 298.15 K (cal/mol K): 40.392
Atomization energy at 0 K (kcal/mol): -2123.4678656761
Atomization energy at 298.15 K (kcal/mol): -2136.707678067
Atomization enthalpy at 298.15 K (kcal/mol): -2149.7485701051
Atomization free energy at 298.15 K (kcal/mol): -1970.777983233