Molecule SMILES: Cc1cn[nH]c1N
Rotational constants A, B, C (GHz): 3.71752, 3.2589, 1.76252
Dipole moment mu (Debye): 3.2758
Isotropic polarizability alpha (Bohr^3): 59.52
HOMO energy (Hartree): -0.2015
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 692.6603
Zero-point vibrational energy (Hartree): 0.115439
Internal energy at 0 K (Hartree): -320.778723
Internal energy at 298.15 K (Hartree): -320.771681
Enthalpy at 298.15 K (Hartree): -320.770737
Free energy at 298.15 K (Hartree): -320.809729
Heat capacity at 298.15 K (cal/mol K): 25.202
Atomization energy at 0 K (kcal/mol): -1341.702720769
Atomization energy at 298.15 K (kcal/mol): -1349.726050843
Atomization enthalpy at 298.15 K (kcal/mol): -1357.431233854
Atomization free energy at 298.15 K (kcal/mol): -1249.546749029