Molecule SMILES: OC1C2C3CC3(O)C12
Rotational constants A, B, C (GHz): 3.44789, 2.22592, 1.72866
Dipole moment mu (Debye): 2.5677
Isotropic polarizability alpha (Bohr^3): 63.69
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 783.1567
Zero-point vibrational energy (Hartree): 0.13015
Internal energy at 0 K (Hartree): -383.679043
Internal energy at 298.15 K (Hartree): -383.671838
Enthalpy at 298.15 K (Hartree): -383.670894
Free energy at 298.15 K (Hartree): -383.710035
Heat capacity at 298.15 K (cal/mol K): 28.255
Atomization energy at 0 K (kcal/mol): -1548.108001121
Atomization energy at 298.15 K (kcal/mol): -1557.807407734
Atomization enthalpy at 298.15 K (kcal/mol): -1566.697955246
Atomization free energy at 298.15 K (kcal/mol): -1440.542918377