Molecule SMILES: C1CC2(C1)C1CC2O1
Rotational constants A, B, C (GHz): 4.55416, 1.81109, 1.56162
Dipole moment mu (Debye): 1.9049
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 863.8715
Zero-point vibrational energy (Hartree): 0.154498
Internal energy at 0 K (Hartree): -347.718879
Internal energy at 298.15 K (Hartree): -347.712202
Enthalpy at 298.15 K (Hartree): -347.711257
Free energy at 298.15 K (Hartree): -347.749671
Heat capacity at 298.15 K (cal/mol K): 26.753
Atomization energy at 0 K (kcal/mol): -1709.4386824941
Atomization energy at 298.15 K (kcal/mol): -1721.2471468561
Atomization enthalpy at 298.15 K (kcal/mol): -1731.323058869
Atomization free energy at 298.15 K (kcal/mol): -1588.63315985