Molecule SMILES: C1CC23CC4(OCC24)C13
Rotational constants A, B, C (GHz): 2.77122, 1.91532, 1.65478
Dipole moment mu (Debye): 2.2594
Isotropic polarizability alpha (Bohr^3): 84.89
HOMO energy (Hartree): -0.1814
LUMO energy (Hartree): -0.055
HOMO-LUMO gap (Hartree): 0.1264
Electronic spatial extent r2 (Bohr^2): 908.3034
Zero-point vibrational energy (Hartree): 0.161157
Internal energy at 0 K (Hartree): -385.796038
Internal energy at 298.15 K (Hartree): -385.789236
Enthalpy at 298.15 K (Hartree): -385.788292
Free energy at 298.15 K (Hartree): -385.826517
Heat capacity at 298.15 K (cal/mol K): 29.435
Atomization energy at 0 K (kcal/mol): -1854.0085984771
Atomization energy at 298.15 K (kcal/mol): -1866.6278044671
Atomization enthalpy at 298.15 K (kcal/mol): -1877.296712485
Atomization free energy at 298.15 K (kcal/mol): -1723.8795471111