Molecule SMILES: CC(C)CC(C)CC=O
Rotational constants A, B, C (GHz): 3.76405, 0.62683, 0.61535
Dipole moment mu (Debye): 2.8432
Isotropic polarizability alpha (Bohr^3): 90.46
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1947.8981
Zero-point vibrational energy (Hartree): 0.225236
Internal energy at 0 K (Hartree): -389.516998
Internal energy at 298.15 K (Hartree): -389.505316
Enthalpy at 298.15 K (Hartree): -389.504372
Free energy at 298.15 K (Hartree): -389.555004
Heat capacity at 298.15 K (cal/mol K): 41.558
Atomization energy at 0 K (kcal/mol): -2305.3896273751
Atomization energy at 298.15 K (kcal/mol): -2320.2779059091
Atomization enthalpy at 298.15 K (kcal/mol): -2334.504789957
Atomization free energy at 298.15 K (kcal/mol): -2139.8709509361