Molecule SMILES: CCCCC(C)CC=O
Rotational constants A, B, C (GHz): 5.47258, 0.49929, 0.47736
Dipole moment mu (Debye): 2.8739
Isotropic polarizability alpha (Bohr^3): 91.27
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 2352.2682
Zero-point vibrational energy (Hartree): 0.225722
Internal energy at 0 K (Hartree): -389.517146
Internal energy at 298.15 K (Hartree): -389.505407
Enthalpy at 298.15 K (Hartree): -389.504463
Free energy at 298.15 K (Hartree): -389.55574
Heat capacity at 298.15 K (cal/mol K): 40.924
Atomization energy at 0 K (kcal/mol): -2305.4824987071
Atomization energy at 298.15 K (kcal/mol): -2320.3350092281
Atomization enthalpy at 298.15 K (kcal/mol): -2334.561893276
Atomization free energy at 298.15 K (kcal/mol): -2140.3327975601