Molecule SMILES: CC12CC3C(COC1)C23
Rotational constants A, B, C (GHz): 2.57085, 1.87711, 1.42266
Dipole moment mu (Debye): 1.434
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.091
HOMO-LUMO gap (Hartree): 0.3234
Electronic spatial extent r2 (Bohr^2): 1004.3386
Zero-point vibrational energy (Hartree): 0.184804
Internal energy at 0 K (Hartree): -387.069607
Internal energy at 298.15 K (Hartree): -387.062094
Enthalpy at 298.15 K (Hartree): -387.06115
Free energy at 298.15 K (Hartree): -387.100904
Heat capacity at 298.15 K (cal/mol K): 31.286
Atomization energy at 0 K (kcal/mol): -2025.3329881841
Atomization energy at 298.15 K (kcal/mol): -2039.2831407631
Atomization enthalpy at 298.15 K (kcal/mol): -2051.138040791
Atomization free energy at 298.15 K (kcal/mol): -1882.3462774081