Molecule SMILES: CCC(C)OC(=O)CO
Rotational constants A, B, C (GHz): 2.79017, 0.87475, 0.74918
Dipole moment mu (Debye): 3.17
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1600.8668
Zero-point vibrational energy (Hartree): 0.179425
Internal energy at 0 K (Hartree): -461.408
Internal energy at 298.15 K (Hartree): -461.397137
Enthalpy at 298.15 K (Hartree): -461.396193
Free energy at 298.15 K (Hartree): -461.444896
Heat capacity at 298.15 K (cal/mol K): 38.114
Atomization energy at 0 K (kcal/mol): -1964.3259356951
Atomization energy at 298.15 K (kcal/mol): -1976.172678106
Atomization enthalpy at 298.15 K (kcal/mol): -1988.027578134
Atomization free energy at 298.15 K (kcal/mol): -1824.3406004661