Molecule SMILES: CC12CC3(C)C(CC13)O2
Rotational constants A, B, C (GHz): 2.92459, 1.66472, 1.4199
Dipole moment mu (Debye): 1.5086
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.095
HOMO-LUMO gap (Hartree): 0.3292
Electronic spatial extent r2 (Bohr^2): 1029.0311
Zero-point vibrational energy (Hartree): 0.182759
Internal energy at 0 K (Hartree): -387.066077
Internal energy at 298.15 K (Hartree): -387.058156
Enthalpy at 298.15 K (Hartree): -387.057212
Free energy at 298.15 K (Hartree): -387.097715
Heat capacity at 298.15 K (cal/mol K): 32.695
Atomization energy at 0 K (kcal/mol): -2023.1178814141
Atomization energy at 298.15 K (kcal/mol): -2036.8120103211
Atomization enthalpy at 298.15 K (kcal/mol): -2048.666910349
Atomization free energy at 298.15 K (kcal/mol): -1880.3451512071