Molecule SMILES: CC12OC1CC21CC1
Rotational constants A, B, C (GHz): 3.18808, 2.10125, 1.62101
Dipole moment mu (Debye): 1.8395
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.3304
Electronic spatial extent r2 (Bohr^2): 865.5025
Zero-point vibrational energy (Hartree): 0.152788
Internal energy at 0 K (Hartree): -347.756392
Internal energy at 298.15 K (Hartree): -347.748856
Enthalpy at 298.15 K (Hartree): -347.747912
Free energy at 298.15 K (Hartree): -347.787768
Heat capacity at 298.15 K (cal/mol K): 29.417
Atomization energy at 0 K (kcal/mol): -1732.978427611
Atomization energy at 298.15 K (kcal/mol): -1744.247861742
Atomization enthalpy at 298.15 K (kcal/mol): -1754.324401264
Atomization free energy at 298.15 K (kcal/mol): -1612.539370223