Molecule SMILES: CCC(C)C(=O)CO
Rotational constants A, B, C (GHz): 3.62888, 1.08255, 0.97654
Dipole moment mu (Debye): 3.0215
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1284.5736
Zero-point vibrational energy (Hartree): 0.174404
Internal energy at 0 K (Hartree): -386.165699
Internal energy at 298.15 K (Hartree): -386.155785
Enthalpy at 298.15 K (Hartree): -386.15484
Free energy at 298.15 K (Hartree): -386.201274
Heat capacity at 298.15 K (cal/mol K): 34.907
Atomization energy at 0 K (kcal/mol): -1852.8037811971
Atomization energy at 298.15 K (kcal/mol): -1864.357476905
Atomization enthalpy at 298.15 K (kcal/mol): -1875.619380928
Atomization free energy at 298.15 K (kcal/mol): -1721.3726486561