Molecule SMILES: CC12CC3C1C(O)C23
Rotational constants A, B, C (GHz): 3.35371, 2.20806, 1.61612
Dipole moment mu (Debye): 1.7167
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 840.5906
Zero-point vibrational energy (Hartree): 0.153399
Internal energy at 0 K (Hartree): -347.730213
Internal energy at 298.15 K (Hartree): -347.722819
Enthalpy at 298.15 K (Hartree): -347.721874
Free energy at 298.15 K (Hartree): -347.761538
Heat capacity at 298.15 K (cal/mol K): 28.892
Atomization energy at 0 K (kcal/mol): -1716.5508695
Atomization energy at 298.15 K (kcal/mol): -1727.9094099091
Atomization enthalpy at 298.15 K (kcal/mol): -1737.985321922
Atomization free energy at 298.15 K (kcal/mol): -1596.079809153