Molecule SMILES: CCCC(C)C(C)=O
Rotational constants A, B, C (GHz): 3.70959, 0.97827, 0.89223
Dipole moment mu (Debye): 2.5564
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1422.9802
Zero-point vibrational energy (Hartree): 0.1971
Internal energy at 0 K (Hartree): -350.240559
Internal energy at 298.15 K (Hartree): -350.229949
Enthalpy at 298.15 K (Hartree): -350.229005
Free energy at 298.15 K (Hartree): -350.277199
Heat capacity at 298.15 K (cal/mol K): 36.895
Atomization energy at 0 K (kcal/mol): -2036.1123377861
Atomization energy at 298.15 K (kcal/mol): -2049.007020227
Atomization enthalpy at 298.15 K (kcal/mol): -2061.455543769
Atomization free energy at 298.15 K (kcal/mol): -1892.2345642301