Molecule SMILES: CCCC(C)(CO)C=O
Rotational constants A, B, C (GHz): 2.46911, 0.96549, 0.85674
Dipole moment mu (Debye): 2.8513
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1506.7978
Zero-point vibrational energy (Hartree): 0.2019
Internal energy at 0 K (Hartree): -425.438964
Internal energy at 298.15 K (Hartree): -425.42738
Enthalpy at 298.15 K (Hartree): -425.426436
Free energy at 298.15 K (Hartree): -425.476324
Heat capacity at 298.15 K (cal/mol K): 40.819
Atomization energy at 0 K (kcal/mol): -2120.0893572201
Atomization energy at 298.15 K (kcal/mol): -2133.2613986391
Atomization enthalpy at 298.15 K (kcal/mol): -2146.3022906771
Atomization free energy at 298.15 K (kcal/mol): -1967.280248067