Molecule SMILES: Cn1ncc(n1)C(=N)N
Rotational constants A, B, C (GHz): 4.16702, 1.12383, 0.89101
Dipole moment mu (Debye): 3.4268
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1259.8425
Zero-point vibrational energy (Hartree): 0.126415
Internal energy at 0 K (Hartree): -430.267145
Internal energy at 298.15 K (Hartree): -430.258567
Enthalpy at 298.15 K (Hartree): -430.257623
Free energy at 298.15 K (Hartree): -430.301562
Heat capacity at 298.15 K (cal/mol K): 30.622
Atomization energy at 0 K (kcal/mol): -1542.944857069
Atomization energy at 298.15 K (kcal/mol): -1551.781438807
Atomization enthalpy at 298.15 K (kcal/mol): -1560.67135881
Atomization free energy at 298.15 K (kcal/mol): -1434.05886788