Molecule SMILES: OC1C2CC3COC3C12
Rotational constants A, B, C (GHz): 2.56461, 1.79317, 1.59181
Dipole moment mu (Debye): 3.0569
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 943.3821
Zero-point vibrational energy (Hartree): 0.161575
Internal energy at 0 K (Hartree): -422.990231
Internal energy at 298.15 K (Hartree): -422.982943
Enthalpy at 298.15 K (Hartree): -422.981998
Free energy at 298.15 K (Hartree): -423.021674
Heat capacity at 298.15 K (cal/mol K): 29.493
Atomization energy at 0 K (kcal/mol): -1839.1906009511
Atomization energy at 298.15 K (kcal/mol): -1851.504210058
Atomization enthalpy at 298.15 K (kcal/mol): -1862.172490567
Atomization free energy at 298.15 K (kcal/mol): -1709.410444589