Molecule SMILES: CCCC(C)OCC=O
Rotational constants A, B, C (GHz): 2.34127, 0.72902, 0.57866
Dipole moment mu (Debye): 2.9061
Isotropic polarizability alpha (Bohr^3): 84.1
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1957.1826
Zero-point vibrational energy (Hartree): 0.20127
Internal energy at 0 K (Hartree): -425.436552
Internal energy at 298.15 K (Hartree): -425.424996
Enthalpy at 298.15 K (Hartree): -425.424052
Free energy at 298.15 K (Hartree): -425.475186
Heat capacity at 298.15 K (cal/mol K): 39.603
Atomization energy at 0 K (kcal/mol): -2118.5758055121
Atomization energy at 298.15 K (kcal/mol): -2131.7654171831
Atomization enthalpy at 298.15 K (kcal/mol): -2144.8063092211
Atomization free energy at 298.15 K (kcal/mol): -1966.5661428251