Molecule SMILES: CC12CC3C(O)C3C1O2
Rotational constants A, B, C (GHz): 3.2151, 1.45111, 1.3472
Dipole moment mu (Debye): 3.2958
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1034.8028
Zero-point vibrational energy (Hartree): 0.159881
Internal energy at 0 K (Hartree): -423.005945
Internal energy at 298.15 K (Hartree): -422.998252
Enthalpy at 298.15 K (Hartree): -422.997308
Free energy at 298.15 K (Hartree): -423.037648
Heat capacity at 298.15 K (cal/mol K): 31.317
Atomization energy at 0 K (kcal/mol): -1849.0512773771
Atomization energy at 298.15 K (kcal/mol): -1861.110745339
Atomization enthalpy at 298.15 K (kcal/mol): -1871.779653357
Atomization free energy at 298.15 K (kcal/mol): -1719.434273355