Molecule SMILES: CC1C2CC3COC3C12
Rotational constants A, B, C (GHz): 2.50253, 1.73315, 1.49782
Dipole moment mu (Debye): 1.7686
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1008.624
Zero-point vibrational energy (Hartree): 0.185107
Internal energy at 0 K (Hartree): -387.066328
Internal energy at 298.15 K (Hartree): -387.058643
Enthalpy at 298.15 K (Hartree): -387.057699
Free energy at 298.15 K (Hartree): -387.098287
Heat capacity at 298.15 K (cal/mol K): 30.878
Atomization energy at 0 K (kcal/mol): -2023.2753861731
Atomization energy at 298.15 K (kcal/mol): -2037.1176072041
Atomization enthalpy at 298.15 K (kcal/mol): -2048.972507232
Atomization free energy at 298.15 K (kcal/mol): -1880.7040863551