Molecule SMILES: CCCC1OC(C)C1=O
Rotational constants A, B, C (GHz): 2.88142, 0.87794, 0.77419
Dipole moment mu (Debye): 1.1635
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1590.9359
Zero-point vibrational energy (Hartree): 0.179853
Internal energy at 0 K (Hartree): -424.239022
Internal energy at 298.15 K (Hartree): -424.228843
Enthalpy at 298.15 K (Hartree): -424.227899
Free energy at 298.15 K (Hartree): -424.275091
Heat capacity at 298.15 K (cal/mol K): 36.125
Atomization energy at 0 K (kcal/mol): -1994.966572656
Atomization energy at 298.15 K (kcal/mol): -2007.243158732
Atomization enthalpy at 298.15 K (kcal/mol): -2019.09805876
Atomization free energy at 298.15 K (kcal/mol): -1854.718311156