Molecule SMILES: CC12CC1OC21COC1
Rotational constants A, B, C (GHz): 2.83932, 1.48308, 1.26793
Dipole moment mu (Debye): 2.5552
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1066.6065
Zero-point vibrational energy (Hartree): 0.158133
Internal energy at 0 K (Hartree): -422.961924
Internal energy at 298.15 K (Hartree): -422.953655
Enthalpy at 298.15 K (Hartree): -422.952711
Free energy at 298.15 K (Hartree): -422.994818
Heat capacity at 298.15 K (cal/mol K): 31.544
Atomization energy at 0 K (kcal/mol): -1821.4277036881
Atomization energy at 298.15 K (kcal/mol): -1833.1257264661
Atomization enthalpy at 298.15 K (kcal/mol): -1843.7946344841
Atomization free energy at 298.15 K (kcal/mol): -1692.558062885