Molecule SMILES: Cc1cc(ccc1N)N
Rotational constants A, B, C (GHz): 3.01779, 1.31026, 0.92082
Dipole moment mu (Debye): 2.1043
Isotropic polarizability alpha (Bohr^3): 89.71
HOMO energy (Hartree): -0.1699
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.1844
Electronic spatial extent r2 (Bohr^2): 1264.287
Zero-point vibrational energy (Hartree): 0.161139
Internal energy at 0 K (Hartree): -382.143422
Internal energy at 298.15 K (Hartree): -382.134554
Enthalpy at 298.15 K (Hartree): -382.13361
Free energy at 298.15 K (Hartree): -382.176201
Heat capacity at 298.15 K (cal/mol K): 34.837
Atomization energy at 0 K (kcal/mol): -1911.120075094
Atomization energy at 298.15 K (kcal/mol): -1922.442219981
Atomization enthalpy at 298.15 K (kcal/mol): -1933.111127999
Atomization free energy at 298.15 K (kcal/mol): -1782.074104262