Molecule SMILES: c1cnnc(n1)C(=N)N
Rotational constants A, B, C (GHz): 3.95106, 1.34706, 1.00653
Dipole moment mu (Debye): 1.1757
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0777
HOMO-LUMO gap (Hartree): 0.1638
Electronic spatial extent r2 (Bohr^2): 1097.1843
Zero-point vibrational energy (Hartree): 0.103087
Internal energy at 0 K (Hartree): -429.058776
Internal energy at 298.15 K (Hartree): -429.051394
Enthalpy at 298.15 K (Hartree): -429.05045
Free energy at 298.15 K (Hartree): -429.090982
Heat capacity at 298.15 K (cal/mol K): 27.65
Atomization energy at 0 K (kcal/mol): -1412.534054162
Atomization energy at 298.15 K (kcal/mol): -1420.344031176
Atomization enthalpy at 298.15 K (kcal/mol): -1428.047959169
Atomization free energy at 298.15 K (kcal/mol): -1315.631604346