Molecule SMILES: CC12CC(C1)C21CCO1
Rotational constants A, B, C (GHz): 2.70227, 1.51923, 1.3929
Dipole moment mu (Debye): 1.5124
Isotropic polarizability alpha (Bohr^3): 82.81
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0896
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1069.6154
Zero-point vibrational energy (Hartree): 0.182893
Internal energy at 0 K (Hartree): -387.033917
Internal energy at 298.15 K (Hartree): -387.02573
Enthalpy at 298.15 K (Hartree): -387.024786
Free energy at 298.15 K (Hartree): -387.066453
Heat capacity at 298.15 K (cal/mol K): 32.366
Atomization energy at 0 K (kcal/mol): -2002.937191974
Atomization energy at 298.15 K (kcal/mol): -2016.4644034871
Atomization enthalpy at 298.15 K (kcal/mol): -2028.319303515
Atomization free energy at 298.15 K (kcal/mol): -1860.7279648491