Molecule SMILES: C1CC2C1C21COC1
Rotational constants A, B, C (GHz): 4.86696, 1.56368, 1.47878
Dipole moment mu (Debye): 2.0734
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 911.508
Zero-point vibrational energy (Hartree): 0.155
Internal energy at 0 K (Hartree): -347.74465
Internal energy at 298.15 K (Hartree): -347.737703
Enthalpy at 298.15 K (Hartree): -347.736759
Free energy at 298.15 K (Hartree): -347.775893
Heat capacity at 298.15 K (cal/mol K): 26.74
Atomization energy at 0 K (kcal/mol): -1725.610216933
Atomization energy at 298.15 K (kcal/mol): -1737.2492538651
Atomization enthalpy at 298.15 K (kcal/mol): -1747.325793387
Atomization free energy at 298.15 K (kcal/mol): -1605.0877008481