Molecule SMILES: OCC1CC11CCOC1
Rotational constants A, B, C (GHz): 3.99056, 0.90119, 0.83153
Dipole moment mu (Debye): 2.2517
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 1433.3501
Zero-point vibrational energy (Hartree): 0.183019
Internal energy at 0 K (Hartree): -424.205847
Internal energy at 298.15 K (Hartree): -424.196748
Enthalpy at 298.15 K (Hartree): -424.195804
Free energy at 298.15 K (Hartree): -424.240544
Heat capacity at 298.15 K (cal/mol K): 33.756
Atomization energy at 0 K (kcal/mol): -1974.1489615811
Atomization energy at 298.15 K (kcal/mol): -1987.1032573771
Atomization enthalpy at 298.15 K (kcal/mol): -1998.958157405
Atomization free energy at 298.15 K (kcal/mol): -1833.0397577331