Molecule SMILES: CCC(CC)CC(=O)C
Rotational constants A, B, C (GHz): 1.86467, 1.00324, 0.74816
Dipole moment mu (Debye): 2.4372
Isotropic polarizability alpha (Bohr^3): 89.8
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1686.1776
Zero-point vibrational energy (Hartree): 0.225378
Internal energy at 0 K (Hartree): -389.528918
Internal energy at 298.15 K (Hartree): -389.51703
Enthalpy at 298.15 K (Hartree): -389.516086
Free energy at 298.15 K (Hartree): -389.567416
Heat capacity at 298.15 K (cal/mol K): 41.821
Atomization energy at 0 K (kcal/mol): -2312.869534655
Atomization energy at 298.15 K (kcal/mol): -2327.6285463351
Atomization enthalpy at 298.15 K (kcal/mol): -2341.855430383
Atomization free energy at 298.15 K (kcal/mol): -2147.6595926441