Molecule SMILES: COC1CCC(C1)OC
Rotational constants A, B, C (GHz): 4.81875, 0.78162, 0.70681
Dipole moment mu (Debye): 1.6383
Isotropic polarizability alpha (Bohr^3): 83.22
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 1667.5304
Zero-point vibrational energy (Hartree): 0.205041
Internal energy at 0 K (Hartree): -425.42073
Internal energy at 298.15 K (Hartree): -425.410609
Enthalpy at 298.15 K (Hartree): -425.409665
Free energy at 298.15 K (Hartree): -425.457735
Heat capacity at 298.15 K (cal/mol K): 36.413
Atomization energy at 0 K (kcal/mol): -2108.6473581141
Atomization energy at 298.15 K (kcal/mol): -2122.7374452001
Atomization enthalpy at 298.15 K (kcal/mol): -2135.778337238
Atomization free energy at 298.15 K (kcal/mol): -1955.615483266