Molecule SMILES: OC1CCOCC(=O)C1
Rotational constants A, B, C (GHz): 2.13424, 1.53854, 0.98456
Dipole moment mu (Debye): 1.1742
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1196.4843
Zero-point vibrational energy (Hartree): 0.159486
Internal energy at 0 K (Hartree): -460.178474
Internal energy at 298.15 K (Hartree): -460.169897
Enthalpy at 298.15 K (Hartree): -460.168953
Free energy at 298.15 K (Hartree): -460.21193
Heat capacity at 298.15 K (cal/mol K): 32.58
Atomization energy at 0 K (kcal/mol): -1820.6389248751
Atomization energy at 298.15 K (kcal/mol): -1832.143047372
Atomization enthalpy at 298.15 K (kcal/mol): -1842.81195539
Atomization free energy at 298.15 K (kcal/mol): -1691.865920458