Molecule SMILES: CCC1(C)OCCC1=O
Rotational constants A, B, C (GHz): 2.30531, 1.42615, 1.16995
Dipole moment mu (Debye): 1.667
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1185.703
Zero-point vibrational energy (Hartree): 0.180889
Internal energy at 0 K (Hartree): -424.262951
Internal energy at 298.15 K (Hartree): -424.253311
Enthalpy at 298.15 K (Hartree): -424.252367
Free energy at 298.15 K (Hartree): -424.297492
Heat capacity at 298.15 K (cal/mol K): 35.755
Atomization energy at 0 K (kcal/mol): -2009.9822355171
Atomization energy at 298.15 K (kcal/mol): -2022.597048944
Atomization enthalpy at 298.15 K (kcal/mol): -2034.451948972
Atomization free energy at 298.15 K (kcal/mol): -1868.775140265