Molecule SMILES: CC(C)CC(C)C(C)=O
Rotational constants A, B, C (GHz): 2.74594, 0.80943, 0.75718
Dipole moment mu (Debye): 2.5133
Isotropic polarizability alpha (Bohr^3): 89.58
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1704.43
Zero-point vibrational energy (Hartree): 0.225269
Internal energy at 0 K (Hartree): -389.528741
Internal energy at 298.15 K (Hartree): -389.51693
Enthalpy at 298.15 K (Hartree): -389.515986
Free energy at 298.15 K (Hartree): -389.566683
Heat capacity at 298.15 K (cal/mol K): 42.279
Atomization energy at 0 K (kcal/mol): -2312.7584655621
Atomization energy at 298.15 K (kcal/mol): -2327.5657954351
Atomization enthalpy at 298.15 K (kcal/mol): -2341.792679483
Atomization free energy at 298.15 K (kcal/mol): -2147.1996285471