Molecule SMILES: CC12CC3(O)C(O1)C23
Rotational constants A, B, C (GHz): 4.56738, 1.83558, 1.63205
Dipole moment mu (Debye): 0.5874
Isotropic polarizability alpha (Bohr^3): 63.8
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 822.166
Zero-point vibrational energy (Hartree): 0.129188
Internal energy at 0 K (Hartree): -383.671517
Internal energy at 298.15 K (Hartree): -383.664488
Enthalpy at 298.15 K (Hartree): -383.663543
Free energy at 298.15 K (Hartree): -383.702111
Heat capacity at 298.15 K (cal/mol K): 28.074
Atomization energy at 0 K (kcal/mol): -1543.3853683871
Atomization energy at 298.15 K (kcal/mol): -1553.1952165841
Atomization enthalpy at 298.15 K (kcal/mol): -1562.085136587
Atomization free energy at 298.15 K (kcal/mol): -1435.570537061