Molecule SMILES: C1C2N1CC1=C2NN=N1
Rotational constants A, B, C (GHz): 4.18389, 1.57691, 1.25093
Dipole moment mu (Debye): 3.9576
Isotropic polarizability alpha (Bohr^3): 70.47
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 946.7008
Zero-point vibrational energy (Hartree): 0.116826
Internal energy at 0 K (Hartree): -412.947829
Internal energy at 298.15 K (Hartree): -412.941671
Enthalpy at 298.15 K (Hartree): -412.940727
Free energy at 298.15 K (Hartree): -412.978281
Heat capacity at 298.15 K (cal/mol K): 24.778
Atomization energy at 0 K (kcal/mol): -1491.5179844831
Atomization energy at 298.15 K (kcal/mol): -1500.985212766
Atomization enthalpy at 298.15 K (kcal/mol): -1509.282136764
Atomization free energy at 298.15 K (kcal/mol): -1387.137509914