Molecule SMILES: Cn1ccc2c1occ2
Rotational constants A, B, C (GHz): 3.24732, 1.75274, 1.1468
Dipole moment mu (Debye): 1.6165
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.1887
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1019.1849
Zero-point vibrational energy (Hartree): 0.126601
Internal energy at 0 K (Hartree): -400.781259
Internal energy at 298.15 K (Hartree): -400.773844
Enthalpy at 298.15 K (Hartree): -400.7729
Free energy at 298.15 K (Hartree): -400.813482
Heat capacity at 298.15 K (cal/mol K): 28.099
Atomization energy at 0 K (kcal/mol): -1696.473091536
Atomization energy at 298.15 K (kcal/mol): -1706.0413487681
Atomization enthalpy at 298.15 K (kcal/mol): -1714.931268771
Atomization free energy at 298.15 K (kcal/mol): -1587.1867516051