Molecule SMILES: Cc1cc(cn1C)N
Rotational constants A, B, C (GHz): 3.81245, 1.65005, 1.17071
Dipole moment mu (Debye): 1.8613
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.1664
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1035.0295
Zero-point vibrational energy (Hartree): 0.154227
Internal energy at 0 K (Hartree): -344.018789
Internal energy at 298.15 K (Hartree): -344.009961
Enthalpy at 298.15 K (Hartree): -344.009017
Free energy at 298.15 K (Hartree): -344.051978
Heat capacity at 298.15 K (cal/mol K): 32.069
Atomization energy at 0 K (kcal/mol): -1736.759796845
Atomization energy at 298.15 K (kcal/mol): -1747.217861839
Atomization enthalpy at 298.15 K (kcal/mol): -1757.294401361
Atomization free energy at 298.15 K (kcal/mol): -1617.098223108