Molecule SMILES: CC12CC3OC(CC1)C23
Rotational constants A, B, C (GHz): 2.59643, 1.91082, 1.43138
Dipole moment mu (Debye): 1.7241
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 996.4003
Zero-point vibrational energy (Hartree): 0.184556
Internal energy at 0 K (Hartree): -387.080422
Internal energy at 298.15 K (Hartree): -387.072915
Enthalpy at 298.15 K (Hartree): -387.071971
Free energy at 298.15 K (Hartree): -387.112259
Heat capacity at 298.15 K (cal/mol K): 30.784
Atomization energy at 0 K (kcal/mol): -2032.119498019
Atomization energy at 298.15 K (kcal/mol): -2046.0734156521
Atomization enthalpy at 298.15 K (kcal/mol): -2057.92831568
Atomization free energy at 298.15 K (kcal/mol): -1889.471642103