Molecule SMILES: C1OC2CC34CC(C3)C124
Rotational constants A, B, C (GHz): 3.29564, 1.7715, 1.49507
Dipole moment mu (Debye): 1.6272
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 932.7818
Zero-point vibrational energy (Hartree): 0.160717
Internal energy at 0 K (Hartree): -385.749514
Internal energy at 298.15 K (Hartree): -385.742922
Enthalpy at 298.15 K (Hartree): -385.741978
Free energy at 298.15 K (Hartree): -385.78003
Heat capacity at 298.15 K (cal/mol K): 28.205
Atomization energy at 0 K (kcal/mol): -1824.814369761
Atomization energy at 298.15 K (kcal/mol): -1837.5653526411
Atomization enthalpy at 298.15 K (kcal/mol): -1848.234260659
Atomization free energy at 298.15 K (kcal/mol): -1694.7085362281