Molecule SMILES: Cn1nc(nn1)C(=N)N
Rotational constants A, B, C (GHz): 4.4843, 1.12026, 0.90265
Dipole moment mu (Debye): 1.2403
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1237.0408
Zero-point vibrational energy (Hartree): 0.114297
Internal energy at 0 K (Hartree): -446.302648
Internal energy at 298.15 K (Hartree): -446.294334
Enthalpy at 298.15 K (Hartree): -446.29339
Free energy at 298.15 K (Hartree): -446.336145
Heat capacity at 298.15 K (cal/mol K): 29.686
Atomization energy at 0 K (kcal/mol): -1416.619137752
Atomization energy at 298.15 K (kcal/mol): -1424.732201613
Atomization enthalpy at 298.15 K (kcal/mol): -1433.029125611
Atomization free energy at 298.15 K (kcal/mol): -1313.53321425