Molecule SMILES: CC12CC(CO1)C(=O)O2
Rotational constants A, B, C (GHz): 2.84075, 1.72824, 1.41762
Dipole moment mu (Debye): 3.9699
Isotropic polarizability alpha (Bohr^3): 67.24
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 955.8265
Zero-point vibrational energy (Hartree): 0.137287
Internal energy at 0 K (Hartree): -459.02117
Internal energy at 298.15 K (Hartree): -459.01398
Enthalpy at 298.15 K (Hartree): -459.013036
Free energy at 298.15 K (Hartree): -459.052514
Heat capacity at 298.15 K (cal/mol K): 28.65
Atomization energy at 0 K (kcal/mol): -1722.2718690531
Atomization energy at 298.15 K (kcal/mol): -1732.869241045
Atomization enthalpy at 298.15 K (kcal/mol): -1742.3521570531
Atomization free energy at 298.15 K (kcal/mol): -1605.5445274