Molecule SMILES: COC1C(C)C(O)C1C
Rotational constants A, B, C (GHz): 1.89098, 1.60895, 1.14193
Dipole moment mu (Debye): 2.4807
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1228.1387
Zero-point vibrational energy (Hartree): 0.204028
Internal energy at 0 K (Hartree): -425.409325
Internal energy at 298.15 K (Hartree): -425.398946
Enthalpy at 298.15 K (Hartree): -425.398002
Free energy at 298.15 K (Hartree): -425.444134
Heat capacity at 298.15 K (cal/mol K): 38.593
Atomization energy at 0 K (kcal/mol): -2101.4906179691
Atomization energy at 298.15 K (kcal/mol): -2115.4188077331
Atomization enthalpy at 298.15 K (kcal/mol): -2128.459699771
Atomization free energy at 298.15 K (kcal/mol): -1947.080733357