Molecule SMILES: CC12COC1C2CCO
Rotational constants A, B, C (GHz): 3.24409, 0.89437, 0.80402
Dipole moment mu (Debye): 2.0244
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 1502.2202
Zero-point vibrational energy (Hartree): 0.181392
Internal energy at 0 K (Hartree): -424.177393
Internal energy at 298.15 K (Hartree): -424.167809
Enthalpy at 298.15 K (Hartree): -424.166865
Free energy at 298.15 K (Hartree): -424.212329
Heat capacity at 298.15 K (cal/mol K): 35.279
Atomization energy at 0 K (kcal/mol): -1956.2938204951
Atomization energy at 298.15 K (kcal/mol): -1968.943774426
Atomization enthalpy at 298.15 K (kcal/mol): -1980.798674454
Atomization free energy at 298.15 K (kcal/mol): -1815.334591298