Molecule SMILES: CC12CC3C(C13)C2O
Rotational constants A, B, C (GHz): 2.62538, 2.61649, 1.86582
Dipole moment mu (Debye): 1.5935
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3269
Electronic spatial extent r2 (Bohr^2): 805.5092
Zero-point vibrational energy (Hartree): 0.154104
Internal energy at 0 K (Hartree): -347.759521
Internal energy at 298.15 K (Hartree): -347.752329
Enthalpy at 298.15 K (Hartree): -347.751385
Free energy at 298.15 K (Hartree): -347.79032
Heat capacity at 298.15 K (cal/mol K): 28.896
Atomization energy at 0 K (kcal/mol): -1734.9419032721
Atomization energy at 298.15 K (kcal/mol): -1746.427200499
Atomization enthalpy at 298.15 K (kcal/mol): -1756.503740021
Atomization free energy at 298.15 K (kcal/mol): -1614.1407731911