Molecule SMILES: CC1OC2CC1OCC2
Rotational constants A, B, C (GHz): 2.37828, 1.78573, 1.59351
Dipole moment mu (Debye): 0.837
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 991.6156
Zero-point vibrational energy (Hartree): 0.185515
Internal energy at 0 K (Hartree): -424.241899
Internal energy at 298.15 K (Hartree): -424.234258
Enthalpy at 298.15 K (Hartree): -424.233314
Free energy at 298.15 K (Hartree): -424.273533
Heat capacity at 298.15 K (cal/mol K): 31.134
Atomization energy at 0 K (kcal/mol): -1996.7719160491
Atomization energy at 298.15 K (kcal/mol): -2010.6411199671
Atomization enthalpy at 298.15 K (kcal/mol): -2022.496019995
Atomization free energy at 298.15 K (kcal/mol): -1853.740652134