Molecule SMILES: OC1C2C3C2C2C3C12
Rotational constants A, B, C (GHz): 4.11444, 2.36758, 2.03564
Dipole moment mu (Debye): 1.7019
Isotropic polarizability alpha (Bohr^3): 65.22
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 708.0179
Zero-point vibrational energy (Hartree): 0.132648
Internal energy at 0 K (Hartree): -346.552295
Internal energy at 298.15 K (Hartree): -346.546502
Enthalpy at 298.15 K (Hartree): -346.545558
Free energy at 298.15 K (Hartree): -346.581797
Heat capacity at 298.15 K (cal/mol K): 24.516
Atomization energy at 0 K (kcal/mol): -1605.2483431521
Atomization energy at 298.15 K (kcal/mol): -1615.834419982
Atomization enthalpy at 298.15 K (kcal/mol): -1624.724967494
Atomization free energy at 298.15 K (kcal/mol): -1497.00429567