Molecule SMILES: C1Cc2c([nH]nn2)NC1
Rotational constants A, B, C (GHz): 3.46383, 1.57236, 1.12584
Dipole moment mu (Debye): 5.1278
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1042.2764
Zero-point vibrational energy (Hartree): 0.140906
Internal energy at 0 K (Hartree): -414.197414
Internal energy at 298.15 K (Hartree): -414.190489
Enthalpy at 298.15 K (Hartree): -414.189545
Free energy at 298.15 K (Hartree): -414.228661
Heat capacity at 298.15 K (cal/mol K): 27.607
Atomization energy at 0 K (kcal/mol): -1647.792198334
Atomization energy at 298.15 K (kcal/mol): -1658.5552327021
Atomization enthalpy at 298.15 K (kcal/mol): -1668.03814871
Atomization free energy at 298.15 K (kcal/mol): -1530.539631648