Molecule SMILES: Cc1ccc(c(c1)N)N
Rotational constants A, B, C (GHz): 3.09893, 1.30254, 0.92518
Dipole moment mu (Debye): 1.1326
Isotropic polarizability alpha (Bohr^3): 89.59
HOMO energy (Hartree): -0.1826
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 1267.0134
Zero-point vibrational energy (Hartree): 0.161561
Internal energy at 0 K (Hartree): -382.146301
Internal energy at 298.15 K (Hartree): -382.137468
Enthalpy at 298.15 K (Hartree): -382.136523
Free energy at 298.15 K (Hartree): -382.179825
Heat capacity at 298.15 K (cal/mol K): 34.214
Atomization energy at 0 K (kcal/mol): -1912.926673505
Atomization energy at 298.15 K (kcal/mol): -1924.2707812071
Atomization enthalpy at 298.15 K (kcal/mol): -1934.939061716
Atomization free energy at 298.15 K (kcal/mol): -1784.3481968781