Molecule SMILES: COC1CCC(O)C1O
Rotational constants A, B, C (GHz): 2.09477, 1.59078, 1.27828
Dipole moment mu (Debye): 1.838
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1119.2865
Zero-point vibrational energy (Hartree): 0.183276
Internal energy at 0 K (Hartree): -461.364463
Internal energy at 298.15 K (Hartree): -461.355369
Enthalpy at 298.15 K (Hartree): -461.354425
Free energy at 298.15 K (Hartree): -461.398138
Heat capacity at 298.15 K (cal/mol K): 34.815
Atomization energy at 0 K (kcal/mol): -1937.0060763621
Atomization energy at 298.15 K (kcal/mol): -1949.9628821941
Atomization enthalpy at 298.15 K (kcal/mol): -1961.817782222
Atomization free energy at 298.15 K (kcal/mol): -1794.9995346441