Molecule SMILES: COC1CC(C)C(O)C1
Rotational constants A, B, C (GHz): 2.722, 1.18723, 1.08905
Dipole moment mu (Debye): 2.5369
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1278.4198
Zero-point vibrational energy (Hartree): 0.206059
Internal energy at 0 K (Hartree): -425.436627
Internal energy at 298.15 K (Hartree): -425.427037
Enthalpy at 298.15 K (Hartree): -425.426093
Free energy at 298.15 K (Hartree): -425.47099
Heat capacity at 298.15 K (cal/mol K): 36.671
Atomization energy at 0 K (kcal/mol): -2118.6228686871
Atomization energy at 298.15 K (kcal/mol): -2133.046163052
Atomization enthalpy at 298.15 K (kcal/mol): -2146.08705509
Atomization free energy at 298.15 K (kcal/mol): -1963.933115061