Molecule SMILES: CCCC(O)C(C)C
Rotational constants A, B, C (GHz): 3.87361, 0.93062, 0.8732
Dipole moment mu (Debye): 1.3839
Isotropic polarizability alpha (Bohr^3): 81.91
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.328
Electronic spatial extent r2 (Bohr^2): 1486.7572
Zero-point vibrational energy (Hartree): 0.220961
Internal energy at 0 K (Hartree): -351.420789
Internal energy at 298.15 K (Hartree): -351.40996
Enthalpy at 298.15 K (Hartree): -351.409015
Free energy at 298.15 K (Hartree): -351.456465
Heat capacity at 298.15 K (cal/mol K): 39.25
Atomization energy at 0 K (kcal/mol): -2148.8656649421
Atomization energy at 298.15 K (kcal/mol): -2163.4000284001
Atomization enthalpy at 298.15 K (kcal/mol): -2177.033916443
Atomization free energy at 298.15 K (kcal/mol): -1991.012010938