Molecule SMILES: CC(O)CC1CCO1
Rotational constants A, B, C (GHz): 4.62705, 1.03249, 1.01367
Dipole moment mu (Debye): 2.6794
Isotropic polarizability alpha (Bohr^3): 71.66
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 1261.4716
Zero-point vibrational energy (Hartree): 0.175941
Internal energy at 0 K (Hartree): -386.123467
Internal energy at 298.15 K (Hartree): -386.114432
Enthalpy at 298.15 K (Hartree): -386.113488
Free energy at 298.15 K (Hartree): -386.15774
Heat capacity at 298.15 K (cal/mol K): 32.589
Atomization energy at 0 K (kcal/mol): -1826.3028211091
Atomization energy at 298.15 K (kcal/mol): -1838.408097228
Atomization enthalpy at 298.15 K (kcal/mol): -1849.67062876
Atomization free energy at 298.15 K (kcal/mol): -1694.05467185