Molecule SMILES: COC1(C)CC(O)CO1
Rotational constants A, B, C (GHz): 2.37688, 1.47145, 1.27477
Dipole moment mu (Debye): 1.7904
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3298
Electronic spatial extent r2 (Bohr^2): 1124.7381
Zero-point vibrational energy (Hartree): 0.181555
Internal energy at 0 K (Hartree): -461.37313
Internal energy at 298.15 K (Hartree): -461.36373
Enthalpy at 298.15 K (Hartree): -461.362786
Free energy at 298.15 K (Hartree): -461.40701
Heat capacity at 298.15 K (cal/mol K): 35.73
Atomization energy at 0 K (kcal/mol): -1942.4446968651
Atomization energy at 298.15 K (kcal/mol): -1955.209484943
Atomization enthalpy at 298.15 K (kcal/mol): -1967.0643849711
Atomization free energy at 298.15 K (kcal/mol): -1800.5667944921