Molecule SMILES: COC1CC(O)C11CC1
Rotational constants A, B, C (GHz): 2.45861, 1.28857, 0.98123
Dipole moment mu (Debye): 1.6114
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1283.0275
Zero-point vibrational energy (Hartree): 0.181148
Internal energy at 0 K (Hartree): -424.187488
Internal energy at 298.15 K (Hartree): -424.178024
Enthalpy at 298.15 K (Hartree): -424.17708
Free energy at 298.15 K (Hartree): -424.22189
Heat capacity at 298.15 K (cal/mol K): 35.534
Atomization energy at 0 K (kcal/mol): -1962.62852385
Atomization energy at 298.15 K (kcal/mol): -1975.353778861
Atomization enthalpy at 298.15 K (kcal/mol): -1987.208678889
Atomization free energy at 298.15 K (kcal/mol): -1821.334204847