Molecule SMILES: c1nc2n(n1)CC(=N2)N
Rotational constants A, B, C (GHz): 5.24657, 1.36013, 1.08792
Dipole moment mu (Debye): 6.463
Isotropic polarizability alpha (Bohr^3): 70.4
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.1934
Electronic spatial extent r2 (Bohr^2): 1025.0197
Zero-point vibrational energy (Hartree): 0.105135
Internal energy at 0 K (Hartree): -429.083757
Internal energy at 298.15 K (Hartree): -429.076952
Enthalpy at 298.15 K (Hartree): -429.076008
Free energy at 298.15 K (Hartree): -429.11493
Heat capacity at 298.15 K (cal/mol K): 25.901
Atomization energy at 0 K (kcal/mol): -1428.209856491
Atomization energy at 298.15 K (kcal/mol): -1436.381906198
Atomization enthalpy at 298.15 K (kcal/mol): -1444.085834191
Atomization free energy at 298.15 K (kcal/mol): -1330.659189878