Molecule SMILES: C1C2NC3=C(NC=N3)C12
Rotational constants A, B, C (GHz): 4.0184, 1.61539, 1.26443
Dipole moment mu (Debye): 3.4237
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.1729
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 959.3852
Zero-point vibrational energy (Hartree): 0.128924
Internal energy at 0 K (Hartree): -396.935213
Internal energy at 298.15 K (Hartree): -396.928774
Enthalpy at 298.15 K (Hartree): -396.92783
Free energy at 298.15 K (Hartree): -396.965793
Heat capacity at 298.15 K (cal/mol K): 26.582
Atomization energy at 0 K (kcal/mol): -1632.205502283
Atomization energy at 298.15 K (kcal/mol): -1642.38558079
Atomization enthalpy at 298.15 K (kcal/mol): -1651.275500793
Atomization free energy at 298.15 K (kcal/mol): -1521.527974899