Molecule SMILES: c1ccc2c(c1)cn[nH]2
Rotational constants A, B, C (GHz): 3.99624, 1.63533, 1.16045
Dipole moment mu (Debye): 1.6794
Isotropic polarizability alpha (Bohr^3): 80.9
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.1934
Electronic spatial extent r2 (Bohr^2): 981.6409
Zero-point vibrational energy (Hartree): 0.118055
Internal energy at 0 K (Hartree): -379.750964
Internal energy at 298.15 K (Hartree): -379.744856
Enthalpy at 298.15 K (Hartree): -379.743911
Free energy at 298.15 K (Hartree): -379.781192
Heat capacity at 298.15 K (cal/mol K): 25.124
Atomization energy at 0 K (kcal/mol): -1665.5343878
Atomization energy at 298.15 K (kcal/mol): -1675.0342465511
Atomization enthalpy at 298.15 K (kcal/mol): -1683.33054304
Atomization free energy at 298.15 K (kcal/mol): -1561.629565053