Molecule SMILES: CC1CCOC1CCO
Rotational constants A, B, C (GHz): 2.52188, 1.00098, 0.79816
Dipole moment mu (Debye): 2.6737
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1513.5905
Zero-point vibrational energy (Hartree): 0.205877
Internal energy at 0 K (Hartree): -425.432405
Internal energy at 298.15 K (Hartree): -425.422388
Enthalpy at 298.15 K (Hartree): -425.421443
Free energy at 298.15 K (Hartree): -425.468088
Heat capacity at 298.15 K (cal/mol K): 36.722
Atomization energy at 0 K (kcal/mol): -2115.9735256891
Atomization energy at 298.15 K (kcal/mol): -2130.1288737111
Atomization enthalpy at 298.15 K (kcal/mol): -2143.1691382401
Atomization free energy at 298.15 K (kcal/mol): -1962.1120839431