Molecule SMILES: C1CC23CC(C2)COC13
Rotational constants A, B, C (GHz): 2.79047, 1.87852, 1.42517
Dipole moment mu (Debye): 1.2442
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.089
HOMO-LUMO gap (Hartree): 0.3299
Electronic spatial extent r2 (Bohr^2): 984.8392
Zero-point vibrational energy (Hartree): 0.185967
Internal energy at 0 K (Hartree): -387.063985
Internal energy at 298.15 K (Hartree): -387.057088
Enthalpy at 298.15 K (Hartree): -387.056144
Free energy at 298.15 K (Hartree): -387.09475
Heat capacity at 298.15 K (cal/mol K): 29.663
Atomization energy at 0 K (kcal/mol): -2021.8051325861
Atomization energy at 298.15 K (kcal/mol): -2036.1418307091
Atomization enthalpy at 298.15 K (kcal/mol): -2047.996730737
Atomization free energy at 298.15 K (kcal/mol): -1878.484587022