Molecule SMILES: CC(C)C(C)CC(C)=O
Rotational constants A, B, C (GHz): 2.85025, 0.8319, 0.73589
Dipole moment mu (Debye): 2.4909
Isotropic polarizability alpha (Bohr^3): 89.73
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1701.7515
Zero-point vibrational energy (Hartree): 0.225087
Internal energy at 0 K (Hartree): -389.528425
Internal energy at 298.15 K (Hartree): -389.516676
Enthalpy at 298.15 K (Hartree): -389.515731
Free energy at 298.15 K (Hartree): -389.566202
Heat capacity at 298.15 K (cal/mol K): 42.298
Atomization energy at 0 K (kcal/mol): -2312.5601727181
Atomization energy at 298.15 K (kcal/mol): -2327.4064081491
Atomization enthalpy at 298.15 K (kcal/mol): -2341.632664688
Atomization free energy at 298.15 K (kcal/mol): -2146.897796718