Molecule SMILES: CC1CC11C2CC1O2
Rotational constants A, B, C (GHz): 4.20722, 1.69534, 1.48341
Dipole moment mu (Debye): 2.0227
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 911.4044
Zero-point vibrational energy (Hartree): 0.15329
Internal energy at 0 K (Hartree): -347.711145
Internal energy at 298.15 K (Hartree): -347.703924
Enthalpy at 298.15 K (Hartree): -347.702979
Free energy at 298.15 K (Hartree): -347.74233
Heat capacity at 298.15 K (cal/mol K): 28.381
Atomization energy at 0 K (kcal/mol): -1704.585527888
Atomization energy at 298.15 K (kcal/mol): -1716.052627354
Atomization enthalpy at 298.15 K (kcal/mol): -1726.128539367
Atomization free energy at 298.15 K (kcal/mol): -1584.026616281