Molecule SMILES: COC1CCOC1(C)C
Rotational constants A, B, C (GHz): 2.22359, 1.41775, 1.10379
Dipole moment mu (Debye): 1.8461
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1245.2432
Zero-point vibrational energy (Hartree): 0.20424
Internal energy at 0 K (Hartree): -425.431803
Internal energy at 298.15 K (Hartree): -425.421605
Enthalpy at 298.15 K (Hartree): -425.420661
Free energy at 298.15 K (Hartree): -425.466777
Heat capacity at 298.15 K (cal/mol K): 37.668
Atomization energy at 0 K (kcal/mol): -2115.5957652711
Atomization energy at 298.15 K (kcal/mol): -2129.6375341641
Atomization enthalpy at 298.15 K (kcal/mol): -2142.678426202
Atomization free energy at 298.15 K (kcal/mol): -1961.2894196441