Molecule SMILES: OC1CCOC2CC12O
Rotational constants A, B, C (GHz): 2.20648, 1.78425, 1.22839
Dipole moment mu (Debye): 2.4678
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1055.8517
Zero-point vibrational energy (Hartree): 0.159188
Internal energy at 0 K (Hartree): -460.141969
Internal energy at 298.15 K (Hartree): -460.133563
Enthalpy at 298.15 K (Hartree): -460.132619
Free energy at 298.15 K (Hartree): -460.174465
Heat capacity at 298.15 K (cal/mol K): 33.239
Atomization energy at 0 K (kcal/mol): -1797.7317088301
Atomization energy at 298.15 K (kcal/mol): -1809.343135366
Atomization enthalpy at 298.15 K (kcal/mol): -1820.012043384
Atomization free energy at 298.15 K (kcal/mol): -1668.356295773