Molecule SMILES: CC12CC3(CC3)C1(C)O2
Rotational constants A, B, C (GHz): 2.74738, 1.42822, 1.18634
Dipole moment mu (Debye): 1.8113
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 1158.1426
Zero-point vibrational energy (Hartree): 0.180312
Internal energy at 0 K (Hartree): -387.055232
Internal energy at 298.15 K (Hartree): -387.046059
Enthalpy at 298.15 K (Hartree): -387.045115
Free energy at 298.15 K (Hartree): -387.08849
Heat capacity at 298.15 K (cal/mol K): 35.563
Atomization energy at 0 K (kcal/mol): -2016.3125463091
Atomization energy at 298.15 K (kcal/mol): -2029.2210339481
Atomization enthalpy at 298.15 K (kcal/mol): -2041.075933976
Atomization free energy at 298.15 K (kcal/mol): -1874.5563806821