Molecule SMILES: CCCC(OC)C(C)=O
Rotational constants A, B, C (GHz): 2.09938, 1.00078, 0.744
Dipole moment mu (Debye): 2.7342
Isotropic polarizability alpha (Bohr^3): 83.71
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1635.3121
Zero-point vibrational energy (Hartree): 0.201726
Internal energy at 0 K (Hartree): -425.443015
Internal energy at 298.15 K (Hartree): -425.431442
Enthalpy at 298.15 K (Hartree): -425.430498
Free energy at 298.15 K (Hartree): -425.480689
Heat capacity at 298.15 K (cal/mol K): 40.094
Atomization energy at 0 K (kcal/mol): -2122.6313961791
Atomization energy at 298.15 K (kcal/mol): -2135.810340197
Atomization enthalpy at 298.15 K (kcal/mol): -2148.851232235
Atomization free energy at 298.15 K (kcal/mol): -1970.019324852