Molecule SMILES: CC12CC3(CC(O)C13)O2
Rotational constants A, B, C (GHz): 2.10187, 1.54913, 1.02823
Dipole moment mu (Debye): 2.9119
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1205.0244
Zero-point vibrational energy (Hartree): 0.158339
Internal energy at 0 K (Hartree): -423.063123
Internal energy at 298.15 K (Hartree): -423.054139
Enthalpy at 298.15 K (Hartree): -423.053195
Free energy at 298.15 K (Hartree): -423.096984
Heat capacity at 298.15 K (cal/mol K): 33.744
Atomization energy at 0 K (kcal/mol): -1884.9309869791
Atomization energy at 298.15 K (kcal/mol): -1896.1803408221
Atomization enthalpy at 298.15 K (kcal/mol): -1906.8492488401
Atomization free energy at 298.15 K (kcal/mol): -1756.6681473791