Molecule SMILES: O=COC1CCCCO1
Rotational constants A, B, C (GHz): 4.24422, 0.91868, 0.79437
Dipole moment mu (Debye): 5.0765
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1425.0019
Zero-point vibrational energy (Hartree): 0.160034
Internal energy at 0 K (Hartree): -460.202713
Internal energy at 298.15 K (Hartree): -460.194302
Enthalpy at 298.15 K (Hartree): -460.193357
Free energy at 298.15 K (Hartree): -460.236317
Heat capacity at 298.15 K (cal/mol K): 31.119
Atomization energy at 0 K (kcal/mol): -1835.8491155261
Atomization energy at 298.15 K (kcal/mol): -1847.457404517
Atomization enthalpy at 298.15 K (kcal/mol): -1858.125685026
Atomization free energy at 298.15 K (kcal/mol): -1707.1689824411