Molecule SMILES: CC(C)CCCC=O
Rotational constants A, B, C (GHz): 5.8086, 0.66882, 0.62911
Dipole moment mu (Debye): 2.8415
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1798.7261
Zero-point vibrational energy (Hartree): 0.197421
Internal energy at 0 K (Hartree): -350.22905
Internal energy at 298.15 K (Hartree): -350.218726
Enthalpy at 298.15 K (Hartree): -350.217782
Free energy at 298.15 K (Hartree): -350.265435
Heat capacity at 298.15 K (cal/mol K): 35.986
Atomization energy at 0 K (kcal/mol): -2028.890336705
Atomization energy at 298.15 K (kcal/mol): -2041.9644867201
Atomization enthalpy at 298.15 K (kcal/mol): -2054.413010262
Atomization free energy at 298.15 K (kcal/mol): -1884.8525483541