Molecule SMILES: C1C2OC3C4C3C2C14
Rotational constants A, B, C (GHz): 3.61546, 3.06952, 2.4383
Dipole moment mu (Debye): 1.4369
Isotropic polarizability alpha (Bohr^3): 65.67
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 645.0504
Zero-point vibrational energy (Hartree): 0.133753
Internal energy at 0 K (Hartree): -346.552179
Internal energy at 298.15 K (Hartree): -346.547121
Enthalpy at 298.15 K (Hartree): -346.546177
Free energy at 298.15 K (Hartree): -346.580922
Heat capacity at 298.15 K (cal/mol K): 22.26
Atomization energy at 0 K (kcal/mol): -1605.1755521081
Atomization energy at 298.15 K (kcal/mol): -1616.222848053
Atomization enthalpy at 298.15 K (kcal/mol): -1625.113395565
Atomization free energy at 298.15 K (kcal/mol): -1496.455225295