Molecule SMILES: CCCC(C)CC=O
Rotational constants A, B, C (GHz): 5.81288, 0.75235, 0.70236
Dipole moment mu (Debye): 2.8442
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1643.7668
Zero-point vibrational energy (Hartree): 0.197328
Internal energy at 0 K (Hartree): -350.228652
Internal energy at 298.15 K (Hartree): -350.218271
Enthalpy at 298.15 K (Hartree): -350.217327
Free energy at 298.15 K (Hartree): -350.265032
Heat capacity at 298.15 K (cal/mol K): 36.058
Atomization energy at 0 K (kcal/mol): -2028.6405881231
Atomization energy at 298.15 K (kcal/mol): -2041.6789701251
Atomization enthalpy at 298.15 K (kcal/mol): -2054.127493667
Atomization free energy at 298.15 K (kcal/mol): -1884.5996622271