Molecule SMILES: CC12CC(CO1)CO2
Rotational constants A, B, C (GHz): 3.36589, 2.35045, 1.97472
Dipole moment mu (Debye): 2.209
Isotropic polarizability alpha (Bohr^3): 66.46
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.3304
Electronic spatial extent r2 (Bohr^2): 775.3932
Zero-point vibrational energy (Hartree): 0.155726
Internal energy at 0 K (Hartree): -384.959049
Internal energy at 298.15 K (Hartree): -384.952385
Enthalpy at 298.15 K (Hartree): -384.951441
Free energy at 298.15 K (Hartree): -384.989418
Heat capacity at 298.15 K (cal/mol K): 26.966
Atomization energy at 0 K (kcal/mol): -1723.4716662611
Atomization energy at 298.15 K (kcal/mol): -1735.2876607311
Atomization enthalpy at 298.15 K (kcal/mol): -1745.364200253
Atomization free energy at 298.15 K (kcal/mol): -1602.1446836381