Molecule SMILES: CC12CC3C(CO1)C3O2
Rotational constants A, B, C (GHz): 2.85765, 1.91534, 1.62987
Dipole moment mu (Debye): 1.8985
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 914.2812
Zero-point vibrational energy (Hartree): 0.16121
Internal energy at 0 K (Hartree): -423.035023
Internal energy at 298.15 K (Hartree): -423.027902
Enthalpy at 298.15 K (Hartree): -423.026958
Free energy at 298.15 K (Hartree): -423.066147
Heat capacity at 298.15 K (cal/mol K): 29.368
Atomization energy at 0 K (kcal/mol): -1867.2979840791
Atomization energy at 298.15 K (kcal/mol): -1879.7163871891
Atomization enthalpy at 298.15 K (kcal/mol): -1890.385295207
Atomization free energy at 298.15 K (kcal/mol): -1737.3176523461