Molecule SMILES: COC1CC2(O)CC12O
Rotational constants A, B, C (GHz): 2.83119, 1.21387, 1.00779
Dipole moment mu (Debye): 1.198
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1236.0
Zero-point vibrational energy (Hartree): 0.156266
Internal energy at 0 K (Hartree): -460.109523
Internal energy at 298.15 K (Hartree): -460.099847
Enthalpy at 298.15 K (Hartree): -460.098903
Free energy at 298.15 K (Hartree): -460.144022
Heat capacity at 298.15 K (cal/mol K): 35.546
Atomization energy at 0 K (kcal/mol): -1777.3715518161
Atomization energy at 298.15 K (kcal/mol): -1788.186041922
Atomization enthalpy at 298.15 K (kcal/mol): -1798.85494994
Atomization free energy at 298.15 K (kcal/mol): -1649.253039286