Molecule SMILES: CCCOC(=O)CO
Rotational constants A, B, C (GHz): 7.57886, 0.77582, 0.71629
Dipole moment mu (Debye): 3.1739
Isotropic polarizability alpha (Bohr^3): 65.96
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1571.1138
Zero-point vibrational energy (Hartree): 0.151002
Internal energy at 0 K (Hartree): -422.105532
Internal energy at 298.15 K (Hartree): -422.095625
Enthalpy at 298.15 K (Hartree): -422.094681
Free energy at 298.15 K (Hartree): -422.141718
Heat capacity at 298.15 K (cal/mol K): 32.977
Atomization energy at 0 K (kcal/mol): -1678.715214345
Atomization energy at 298.15 K (kcal/mol): -1688.495569619
Atomization enthalpy at 298.15 K (kcal/mol): -1698.572109141
Atomization free energy at 298.15 K (kcal/mol): -1560.782427903