Molecule SMILES: CC1CC2C3OCC3C12
Rotational constants A, B, C (GHz): 2.75836, 1.5669, 1.38244
Dipole moment mu (Debye): 1.7194
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1049.4173
Zero-point vibrational energy (Hartree): 0.184228
Internal energy at 0 K (Hartree): -387.030683
Internal energy at 298.15 K (Hartree): -387.02299
Enthalpy at 298.15 K (Hartree): -387.022046
Free energy at 298.15 K (Hartree): -387.062739
Heat capacity at 298.15 K (cal/mol K): 30.995
Atomization energy at 0 K (kcal/mol): -2000.9078278681
Atomization energy at 298.15 K (kcal/mol): -2014.7450288271
Atomization enthalpy at 298.15 K (kcal/mol): -2026.599928855
Atomization free energy at 298.15 K (kcal/mol): -1858.3973964231