Molecule SMILES: COC1(C)OCCC1=O
Rotational constants A, B, C (GHz): 2.22683, 1.60216, 1.28228
Dipole moment mu (Debye): 2.4196
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1091.6944
Zero-point vibrational energy (Hartree): 0.157025
Internal energy at 0 K (Hartree): -460.184235
Internal energy at 298.15 K (Hartree): -460.174781
Enthalpy at 298.15 K (Hartree): -460.173837
Free energy at 298.15 K (Hartree): -460.218642
Heat capacity at 298.15 K (cal/mol K): 34.169
Atomization energy at 0 K (kcal/mol): -1824.2540042241
Atomization energy at 298.15 K (kcal/mol): -1835.207801328
Atomization enthalpy at 298.15 K (kcal/mol): -1845.876709346
Atomization free energy at 298.15 K (kcal/mol): -1696.077760866