Molecule SMILES: COC(C)CCCC=O
Rotational constants A, B, C (GHz): 3.6104, 0.56997, 0.51286
Dipole moment mu (Debye): 3.3222
Isotropic polarizability alpha (Bohr^3): 84.65
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 2156.2662
Zero-point vibrational energy (Hartree): 0.202008
Internal energy at 0 K (Hartree): -425.434648
Internal energy at 298.15 K (Hartree): -425.423201
Enthalpy at 298.15 K (Hartree): -425.422257
Free energy at 298.15 K (Hartree): -425.472961
Heat capacity at 298.15 K (cal/mol K): 39.268
Atomization energy at 0 K (kcal/mol): -2117.3810283761
Atomization energy at 298.15 K (kcal/mol): -2130.639038528
Atomization enthalpy at 298.15 K (kcal/mol): -2143.679930566
Atomization free energy at 298.15 K (kcal/mol): -1965.1699353