Molecule SMILES: C1CC12CC3(O2)CC3
Rotational constants A, B, C (GHz): 5.71476, 1.36045, 1.34887
Dipole moment mu (Debye): 1.475
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 993.5674
Zero-point vibrational energy (Hartree): 0.152916
Internal energy at 0 K (Hartree): -347.753665
Internal energy at 298.15 K (Hartree): -347.746313
Enthalpy at 298.15 K (Hartree): -347.745369
Free energy at 298.15 K (Hartree): -347.785318
Heat capacity at 298.15 K (cal/mol K): 29.068
Atomization energy at 0 K (kcal/mol): -1731.2672105681
Atomization energy at 298.15 K (kcal/mol): -1742.6521063551
Atomization enthalpy at 298.15 K (kcal/mol): -1752.728645877
Atomization free energy at 298.15 K (kcal/mol): -1611.0019731731