Molecule SMILES: c1c2cn[nH]c2[nH]c1N
Rotational constants A, B, C (GHz): 5.35331, 1.24777, 1.01566
Dipole moment mu (Debye): 3.9921
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.1807
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1096.8499
Zero-point vibrational energy (Hartree): 0.116767
Internal energy at 0 K (Hartree): -413.007224
Internal energy at 298.15 K (Hartree): -412.999858
Enthalpy at 298.15 K (Hartree): -412.998914
Free energy at 298.15 K (Hartree): -413.038653
Heat capacity at 298.15 K (cal/mol K): 28.653
Atomization energy at 0 K (kcal/mol): -1528.788881538
Atomization energy at 298.15 K (kcal/mol): -1537.498078949
Atomization enthalpy at 298.15 K (kcal/mol): -1545.795002947
Atomization free energy at 298.15 K (kcal/mol): -1425.021483262