Molecule SMILES: CC12CC(O)(CO1)C2=O
Rotational constants A, B, C (GHz): 2.5717, 1.67965, 1.33679
Dipole moment mu (Debye): 1.7105
Isotropic polarizability alpha (Bohr^3): 68.46
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1000.8873
Zero-point vibrational energy (Hartree): 0.134331
Internal energy at 0 K (Hartree): -458.952591
Internal energy at 298.15 K (Hartree): -458.94419
Enthalpy at 298.15 K (Hartree): -458.943246
Free energy at 298.15 K (Hartree): -458.985128
Heat capacity at 298.15 K (cal/mol K): 31.98
Atomization energy at 0 K (kcal/mol): -1679.2379293421
Atomization energy at 298.15 K (kcal/mol): -1689.075387935
Atomization enthalpy at 298.15 K (kcal/mol): -1698.558303943
Atomization free energy at 298.15 K (kcal/mol): -1563.259205926