Molecule SMILES: Cc1cc(nn1C)N
Rotational constants A, B, C (GHz): 3.8207, 1.7334, 1.21286
Dipole moment mu (Debye): 2.0751
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.1909
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 993.9488
Zero-point vibrational energy (Hartree): 0.143166
Internal energy at 0 K (Hartree): -360.073135
Internal energy at 298.15 K (Hartree): -360.064632
Enthalpy at 298.15 K (Hartree): -360.063688
Free energy at 298.15 K (Hartree): -360.106147
Heat capacity at 298.15 K (cal/mol K): 30.555
Atomization energy at 0 K (kcal/mol): -1622.258229615
Atomization energy at 298.15 K (kcal/mol): -1632.031054781
Atomization enthalpy at 298.15 K (kcal/mol): -1641.514598298
Atomization free energy at 298.15 K (kcal/mol): -1508.862960752