Molecule SMILES: Cc1c([nH]nn1)N
Rotational constants A, B, C (GHz): 3.66546, 3.44857, 1.80303
Dipole moment mu (Debye): 5.1193
Isotropic polarizability alpha (Bohr^3): 56.13
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 668.644
Zero-point vibrational energy (Hartree): 0.103211
Internal energy at 0 K (Hartree): -336.817321
Internal energy at 298.15 K (Hartree): -336.810451
Enthalpy at 298.15 K (Hartree): -336.809507
Free energy at 298.15 K (Hartree): -336.848254
Heat capacity at 298.15 K (cal/mol K): 24.268
Atomization energy at 0 K (kcal/mol): -1217.319141807
Atomization energy at 298.15 K (kcal/mol): -1224.561223176
Atomization enthalpy at 298.15 K (kcal/mol): -1231.673410182
Atomization free energy at 298.15 K (kcal/mol): -1131.494735877