Molecule SMILES: CC12CC(O)C1=CCO2
Rotational constants A, B, C (GHz): 2.84442, 1.52235, 1.24096
Dipole moment mu (Debye): 1.8349
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1065.9177
Zero-point vibrational energy (Hartree): 0.158589
Internal energy at 0 K (Hartree): -422.993292
Internal energy at 298.15 K (Hartree): -422.984952
Enthalpy at 298.15 K (Hartree): -422.984007
Free energy at 298.15 K (Hartree): -423.025699
Heat capacity at 298.15 K (cal/mol K): 32.687
Atomization energy at 0 K (kcal/mol): -1841.1114060001
Atomization energy at 298.15 K (kcal/mol): -1852.7648756391
Atomization enthalpy at 298.15 K (kcal/mol): -1863.4331561481
Atomization free energy at 298.15 K (kcal/mol): -1711.936168314