Molecule SMILES: OC1CC2COCC12
Rotational constants A, B, C (GHz): 3.10674, 2.27674, 1.83168
Dipole moment mu (Debye): 2.2951
Isotropic polarizability alpha (Bohr^3): 66.14
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 798.599
Zero-point vibrational energy (Hartree): 0.156632
Internal energy at 0 K (Hartree): -384.932069
Internal energy at 298.15 K (Hartree): -384.925455
Enthalpy at 298.15 K (Hartree): -384.924511
Free energy at 298.15 K (Hartree): -384.962751
Heat capacity at 298.15 K (cal/mol K): 26.661
Atomization energy at 0 K (kcal/mol): -1706.5414734411
Atomization energy at 298.15 K (kcal/mol): -1718.3888433611
Atomization enthalpy at 298.15 K (kcal/mol): -1728.465382883
Atomization free energy at 298.15 K (kcal/mol): -1585.4109011351