Molecule SMILES: CCC(CO)CC(C)C
Rotational constants A, B, C (GHz): 2.18882, 0.88419, 0.74895
Dipole moment mu (Debye): 1.6017
Isotropic polarizability alpha (Bohr^3): 93.03
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3365
Electronic spatial extent r2 (Bohr^2): 1737.777
Zero-point vibrational energy (Hartree): 0.24955
Internal energy at 0 K (Hartree): -390.700942
Internal energy at 298.15 K (Hartree): -390.688799
Enthalpy at 298.15 K (Hartree): -390.687855
Free energy at 298.15 K (Hartree): -390.738501
Heat capacity at 298.15 K (cal/mol K): 44.052
Atomization energy at 0 K (kcal/mol): -2420.473522957
Atomization energy at 298.15 K (kcal/mol): -2436.8496253301
Atomization enthalpy at 298.15 K (kcal/mol): -2452.262501388
Atomization free energy at 298.15 K (kcal/mol): -2241.303388223