Molecule SMILES: OC1CCCOC(=O)C1
Rotational constants A, B, C (GHz): 2.16861, 1.53399, 0.9799
Dipole moment mu (Debye): 3.1067
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1197.2704
Zero-point vibrational energy (Hartree): 0.160534
Internal energy at 0 K (Hartree): -460.204044
Internal energy at 298.15 K (Hartree): -460.195664
Enthalpy at 298.15 K (Hartree): -460.19472
Free energy at 298.15 K (Hartree): -460.237086
Heat capacity at 298.15 K (cal/mol K): 32.15
Atomization energy at 0 K (kcal/mol): -1836.6843300051
Atomization energy at 298.15 K (kcal/mol): -1848.3120717751
Atomization enthalpy at 298.15 K (kcal/mol): -1858.9809797931
Atomization free energy at 298.15 K (kcal/mol): -1707.651536862