Molecule SMILES: C1OC2C1CC21COC1
Rotational constants A, B, C (GHz): 3.67973, 1.30579, 1.16857
Dipole moment mu (Debye): 2.9739
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1095.9793
Zero-point vibrational energy (Hartree): 0.160222
Internal energy at 0 K (Hartree): -422.961313
Internal energy at 298.15 K (Hartree): -422.953716
Enthalpy at 298.15 K (Hartree): -422.952772
Free energy at 298.15 K (Hartree): -422.993949
Heat capacity at 298.15 K (cal/mol K): 29.03
Atomization energy at 0 K (kcal/mol): -1821.0442956891
Atomization energy at 298.15 K (kcal/mol): -1833.1640045151
Atomization enthalpy at 298.15 K (kcal/mol): -1843.832912533
Atomization free energy at 298.15 K (kcal/mol): -1692.012757564