Molecule SMILES: CCC1OCC1C1CO1
Rotational constants A, B, C (GHz): 2.83308, 1.15159, 0.95116
Dipole moment mu (Debye): 2.7536
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 1322.5166
Zero-point vibrational energy (Hartree): 0.181819
Internal energy at 0 K (Hartree): -424.185202
Internal energy at 298.15 K (Hartree): -424.175919
Enthalpy at 298.15 K (Hartree): -424.174974
Free energy at 298.15 K (Hartree): -424.220029
Heat capacity at 298.15 K (cal/mol K): 33.717
Atomization energy at 0 K (kcal/mol): -1961.1940382761
Atomization energy at 298.15 K (kcal/mol): -1974.0328724161
Atomization enthalpy at 298.15 K (kcal/mol): -1985.887144935
Atomization free energy at 298.15 K (kcal/mol): -1820.166410598