Molecule SMILES: COc1conn1
Rotational constants A, B, C (GHz): 8.01791, 2.12701, 1.69913
Dipole moment mu (Debye): 2.8305
Isotropic polarizability alpha (Bohr^3): 48.91
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 677.4764
Zero-point vibrational energy (Hartree): 0.078157
Internal energy at 0 K (Hartree): -376.531779
Internal energy at 298.15 K (Hartree): -376.52571
Enthalpy at 298.15 K (Hartree): -376.524765
Free energy at 298.15 K (Hartree): -376.56215
Heat capacity at 298.15 K (cal/mol K): 20.832
Atomization energy at 0 K (kcal/mol): -1062.680843919
Atomization energy at 298.15 K (kcal/mol): -1068.6484545091
Atomization enthalpy at 298.15 K (kcal/mol): -1074.574021996
Atomization free energy at 298.15 K (kcal/mol): -989.978906197