Molecule SMILES: c1c(nncn1)C(=N)N
Rotational constants A, B, C (GHz): 3.94551, 1.327, 0.99366
Dipole moment mu (Debye): 2.2097
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0775
HOMO-LUMO gap (Hartree): 0.1675
Electronic spatial extent r2 (Bohr^2): 1103.0729
Zero-point vibrational energy (Hartree): 0.103369
Internal energy at 0 K (Hartree): -429.066391
Internal energy at 298.15 K (Hartree): -429.058952
Enthalpy at 298.15 K (Hartree): -429.058007
Free energy at 298.15 K (Hartree): -429.098543
Heat capacity at 298.15 K (cal/mol K): 27.72
Atomization energy at 0 K (kcal/mol): -1417.312535197
Atomization energy at 298.15 K (kcal/mol): -1425.086744198
Atomization enthalpy at 298.15 K (kcal/mol): -1432.790044682
Atomization free energy at 298.15 K (kcal/mol): -1320.376199895