Molecule SMILES: COC1C2CC1(O)C2
Rotational constants A, B, C (GHz): 3.55823, 1.68003, 1.42419
Dipole moment mu (Debye): 1.7307
Isotropic polarizability alpha (Bohr^3): 68.57
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3359
Electronic spatial extent r2 (Bohr^2): 944.4341
Zero-point vibrational energy (Hartree): 0.153323
Internal energy at 0 K (Hartree): -384.879764
Internal energy at 298.15 K (Hartree): -384.871963
Enthalpy at 298.15 K (Hartree): -384.871019
Free energy at 298.15 K (Hartree): -384.911817
Heat capacity at 298.15 K (cal/mol K): 29.669
Atomization energy at 0 K (kcal/mol): -1673.7196151961
Atomization energy at 298.15 K (kcal/mol): -1684.822131933
Atomization enthalpy at 298.15 K (kcal/mol): -1694.898671455
Atomization free energy at 298.15 K (kcal/mol): -1553.449357729