Molecule SMILES: OC1COC11CC2CC12
Rotational constants A, B, C (GHz): 2.90149, 1.47628, 1.24738
Dipole moment mu (Debye): 2.0677
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 1067.5496
Zero-point vibrational energy (Hartree): 0.15906
Internal energy at 0 K (Hartree): -422.970338
Internal energy at 298.15 K (Hartree): -422.962239
Enthalpy at 298.15 K (Hartree): -422.961295
Free energy at 298.15 K (Hartree): -423.003056
Heat capacity at 298.15 K (cal/mol K): 31.489
Atomization energy at 0 K (kcal/mol): -1826.7075644141
Atomization energy at 298.15 K (kcal/mol): -1838.512263722
Atomization enthalpy at 298.15 K (kcal/mol): -1849.18117174
Atomization free energy at 298.15 K (kcal/mol): -1697.727482027