Molecule SMILES: O=CC12CC3C(C1)C23
Rotational constants A, B, C (GHz): 4.62198, 1.79154, 1.59799
Dipole moment mu (Debye): 2.8632
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 823.6488
Zero-point vibrational energy (Hartree): 0.131104
Internal energy at 0 K (Hartree): -346.559853
Internal energy at 298.15 K (Hartree): -346.553345
Enthalpy at 298.15 K (Hartree): -346.552401
Free energy at 298.15 K (Hartree): -346.590676
Heat capacity at 298.15 K (cal/mol K): 25.34
Atomization energy at 0 K (kcal/mol): -1609.991056174
Atomization energy at 298.15 K (kcal/mol): -1620.128464069
Atomization enthalpy at 298.15 K (kcal/mol): -1629.019011581
Atomization free energy at 298.15 K (kcal/mol): -1502.575948081