Molecule SMILES: C1CC23OC4C(CC24)C13
Rotational constants A, B, C (GHz): 2.89813, 2.08007, 1.67302
Dipole moment mu (Debye): 1.5957
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 880.161
Zero-point vibrational energy (Hartree): 0.162148
Internal energy at 0 K (Hartree): -385.809807
Internal energy at 298.15 K (Hartree): -385.803638
Enthalpy at 298.15 K (Hartree): -385.802694
Free energy at 298.15 K (Hartree): -385.839847
Heat capacity at 298.15 K (cal/mol K): 27.314
Atomization energy at 0 K (kcal/mol): -1862.648769898
Atomization energy at 298.15 K (kcal/mol): -1875.665189085
Atomization enthalpy at 298.15 K (kcal/mol): -1886.334097103
Atomization free energy at 298.15 K (kcal/mol): -1732.244242081