Molecule SMILES: CC12CC3(C=O)C(O1)C23
Rotational constants A, B, C (GHz): 4.067, 1.20944, 1.09028
Dipole moment mu (Debye): 3.2222
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1125.2513
Zero-point vibrational energy (Hartree): 0.134161
Internal energy at 0 K (Hartree): -421.777683
Internal energy at 298.15 K (Hartree): -421.769786
Enthalpy at 298.15 K (Hartree): -421.768842
Free energy at 298.15 K (Hartree): -421.810018
Heat capacity at 298.15 K (cal/mol K): 30.294
Atomization energy at 0 K (kcal/mol): -1706.1574379331
Atomization energy at 298.15 K (kcal/mol): -1716.3117885711
Atomization enthalpy at 298.15 K (kcal/mol): -1725.7947045791
Atomization free energy at 298.15 K (kcal/mol): -1590.3079813711