Molecule SMILES: CC1C2COC1COC2
Rotational constants A, B, C (GHz): 2.58995, 1.62495, 1.54651
Dipole moment mu (Debye): 2.1079
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1008.8969
Zero-point vibrational energy (Hartree): 0.185594
Internal energy at 0 K (Hartree): -424.237991
Internal energy at 298.15 K (Hartree): -424.230354
Enthalpy at 298.15 K (Hartree): -424.22941
Free energy at 298.15 K (Hartree): -424.269619
Heat capacity at 298.15 K (cal/mol K): 30.843
Atomization energy at 0 K (kcal/mol): -1994.3196108771
Atomization energy at 298.15 K (kcal/mol): -2008.191324831
Atomization enthalpy at 298.15 K (kcal/mol): -2020.046224859
Atomization free energy at 298.15 K (kcal/mol): -1851.284581908