Molecule SMILES: CCC(C)C(C)CC=O
Rotational constants A, B, C (GHz): 3.55323, 0.71319, 0.62822
Dipole moment mu (Debye): 2.914
Isotropic polarizability alpha (Bohr^3): 90.54
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1847.4257
Zero-point vibrational energy (Hartree): 0.225559
Internal energy at 0 K (Hartree): -389.512474
Internal energy at 298.15 K (Hartree): -389.500795
Enthalpy at 298.15 K (Hartree): -389.49985
Free energy at 298.15 K (Hartree): -389.550634
Heat capacity at 298.15 K (cal/mol K): 41.519
Atomization energy at 0 K (kcal/mol): -2302.5507766591
Atomization energy at 298.15 K (kcal/mol): -2317.4409377201
Atomization enthalpy at 298.15 K (kcal/mol): -2331.667194259
Atomization free energy at 298.15 K (kcal/mol): -2137.1287366061