Molecule SMILES: Cc1c(cn[nH]1)N
Rotational constants A, B, C (GHz): 3.6937, 3.2725, 1.76251
Dipole moment mu (Debye): 2.3151
Isotropic polarizability alpha (Bohr^3): 59.64
HOMO energy (Hartree): -0.1973
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 692.5555
Zero-point vibrational energy (Hartree): 0.11551
Internal energy at 0 K (Hartree): -320.776472
Internal energy at 298.15 K (Hartree): -320.769428
Enthalpy at 298.15 K (Hartree): -320.768484
Free energy at 298.15 K (Hartree): -320.807493
Heat capacity at 298.15 K (cal/mol K): 25.132
Atomization energy at 0 K (kcal/mol): -1340.29019801
Atomization energy at 298.15 K (kcal/mol): -1348.312273066
Atomization enthalpy at 298.15 K (kcal/mol): -1356.017456077
Atomization free energy at 298.15 K (kcal/mol): -1248.1436389051