Molecule SMILES: CC12CC(C)(O1)C(=O)C2
Rotational constants A, B, C (GHz): 2.76681, 1.5964, 1.21681
Dipole moment mu (Debye): 2.8861
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1076.6104
Zero-point vibrational energy (Hartree): 0.157617
Internal energy at 0 K (Hartree): -423.04235
Internal energy at 298.15 K (Hartree): -423.0338
Enthalpy at 298.15 K (Hartree): -423.032856
Free energy at 298.15 K (Hartree): -423.074991
Heat capacity at 298.15 K (cal/mol K): 33.244
Atomization energy at 0 K (kcal/mol): -1871.8957425221
Atomization energy at 298.15 K (kcal/mol): -1883.417435271
Atomization enthalpy at 298.15 K (kcal/mol): -1894.086343289
Atomization free energy at 298.15 K (kcal/mol): -1742.8673419421