Molecule SMILES: CC12CC(O)C1O2
Rotational constants A, B, C (GHz): 6.1839, 2.1237, 1.87655
Dipole moment mu (Debye): 2.2367
Isotropic polarizability alpha (Bohr^3): 56.77
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.328
Electronic spatial extent r2 (Bohr^2): 707.5833
Zero-point vibrational energy (Hartree): 0.124283
Internal energy at 0 K (Hartree): -345.619715
Internal energy at 298.15 K (Hartree): -345.613034
Enthalpy at 298.15 K (Hartree): -345.612089
Free energy at 298.15 K (Hartree): -345.649948
Heat capacity at 298.15 K (cal/mol K): 25.449
Atomization energy at 0 K (kcal/mol): -1414.727198117
Atomization energy at 298.15 K (kcal/mol): -1423.8662391931
Atomization enthalpy at 298.15 K (kcal/mol): -1432.1637907
Atomization free energy at 298.15 K (kcal/mol): -1315.812954447