Molecule SMILES: COC1CC11CC(O)C1
Rotational constants A, B, C (GHz): 3.08543, 0.9754, 0.85386
Dipole moment mu (Debye): 1.6674
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1422.8302
Zero-point vibrational energy (Hartree): 0.180812
Internal energy at 0 K (Hartree): -424.180823
Internal energy at 298.15 K (Hartree): -424.171324
Enthalpy at 298.15 K (Hartree): -424.17038
Free energy at 298.15 K (Hartree): -424.21533
Heat capacity at 298.15 K (cal/mol K): 35.607
Atomization energy at 0 K (kcal/mol): -1958.446176365
Atomization energy at 298.15 K (kcal/mol): -1971.1494685611
Atomization enthalpy at 298.15 K (kcal/mol): -1983.004368589
Atomization free energy at 298.15 K (kcal/mol): -1817.2177458071