Molecule SMILES: CCCC(CC)C(C)=O
Rotational constants A, B, C (GHz): 1.96459, 0.94101, 0.738
Dipole moment mu (Debye): 2.5596
Isotropic polarizability alpha (Bohr^3): 90.12
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1717.195
Zero-point vibrational energy (Hartree): 0.225816
Internal energy at 0 K (Hartree): -389.528883
Internal energy at 298.15 K (Hartree): -389.517048
Enthalpy at 298.15 K (Hartree): -389.516104
Free energy at 298.15 K (Hartree): -389.566973
Heat capacity at 298.15 K (cal/mol K): 41.694
Atomization energy at 0 K (kcal/mol): -2312.8475718401
Atomization energy at 298.15 K (kcal/mol): -2327.6398414971
Atomization enthalpy at 298.15 K (kcal/mol): -2341.866725545
Atomization free energy at 298.15 K (kcal/mol): -2147.3816061571