Molecule SMILES: CCC(C)CCCC=O
Rotational constants A, B, C (GHz): 5.00825, 0.48247, 0.46244
Dipole moment mu (Debye): 2.8869
Isotropic polarizability alpha (Bohr^3): 91.48
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 2415.8713
Zero-point vibrational energy (Hartree): 0.225929
Internal energy at 0 K (Hartree): -389.515834
Internal energy at 298.15 K (Hartree): -389.50413
Enthalpy at 298.15 K (Hartree): -389.503186
Free energy at 298.15 K (Hartree): -389.5544
Heat capacity at 298.15 K (cal/mol K): 40.869
Atomization energy at 0 K (kcal/mol): -2304.659206899
Atomization energy at 298.15 K (kcal/mol): -2319.5336802351
Atomization enthalpy at 298.15 K (kcal/mol): -2333.760564283
Atomization free energy at 298.15 K (kcal/mol): -2139.4919355001