Molecule SMILES: c1ccc2c(c1)non2
Rotational constants A, B, C (GHz): 3.9675, 1.69937, 1.18977
Dipole moment mu (Debye): 4.012
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.088
HOMO-LUMO gap (Hartree): 0.1634
Electronic spatial extent r2 (Bohr^2): 934.1544
Zero-point vibrational energy (Hartree): 0.092823
Internal energy at 0 K (Hartree): -415.610744
Internal energy at 298.15 K (Hartree): -415.605018
Enthalpy at 298.15 K (Hartree): -415.604073
Free energy at 298.15 K (Hartree): -415.640779
Heat capacity at 298.15 K (cal/mol K): 23.07
Atomization energy at 0 K (kcal/mol): -1441.2118429711
Atomization energy at 298.15 K (kcal/mol): -1449.173677163
Atomization enthalpy at 298.15 K (kcal/mol): -1456.283981642
Atomization free energy at 298.15 K (kcal/mol): -1350.300849087