Molecule SMILES: CC12CC(CO1)C(=O)C2
Rotational constants A, B, C (GHz): 2.87452, 1.57928, 1.33605
Dipole moment mu (Debye): 2.4529
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1021.2244
Zero-point vibrational energy (Hartree): 0.160155
Internal energy at 0 K (Hartree): -423.065698
Internal energy at 298.15 K (Hartree): -423.058047
Enthalpy at 298.15 K (Hartree): -423.057103
Free energy at 298.15 K (Hartree): -423.097453
Heat capacity at 298.15 K (cal/mol K): 30.799
Atomization energy at 0 K (kcal/mol): -1886.5468226541
Atomization energy at 298.15 K (kcal/mol): -1898.6326459941
Atomization enthalpy at 298.15 K (kcal/mol): -1909.301554012
Atomization free energy at 298.15 K (kcal/mol): -1756.9624491