Molecule SMILES: C1CC2(C1)C1COC21
Rotational constants A, B, C (GHz): 4.86923, 1.60933, 1.50375
Dipole moment mu (Debye): 1.6257
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 903.0501
Zero-point vibrational energy (Hartree): 0.154708
Internal energy at 0 K (Hartree): -347.741927
Internal energy at 298.15 K (Hartree): -347.735008
Enthalpy at 298.15 K (Hartree): -347.734064
Free energy at 298.15 K (Hartree): -347.773097
Heat capacity at 298.15 K (cal/mol K): 26.969
Atomization energy at 0 K (kcal/mol): -1723.901509926
Atomization energy at 298.15 K (kcal/mol): -1735.5581171101
Atomization enthalpy at 298.15 K (kcal/mol): -1745.634656632
Atomization free energy at 298.15 K (kcal/mol): -1603.3331856841