Molecule SMILES: C1C2CC3(COC3)C12
Rotational constants A, B, C (GHz): 4.75209, 1.60968, 1.50743
Dipole moment mu (Debye): 2.0315
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 895.1823
Zero-point vibrational energy (Hartree): 0.154756
Internal energy at 0 K (Hartree): -347.747579
Internal energy at 298.15 K (Hartree): -347.740627
Enthalpy at 298.15 K (Hartree): -347.739682
Free energy at 298.15 K (Hartree): -347.779074
Heat capacity at 298.15 K (cal/mol K): 26.838
Atomization energy at 0 K (kcal/mol): -1727.448190794
Atomization energy at 298.15 K (kcal/mol): -1739.0840901811
Atomization enthalpy at 298.15 K (kcal/mol): -1749.160002194
Atomization free energy at 298.15 K (kcal/mol): -1607.083806977