Molecule SMILES: C1C2NC3=C(NN=C3)C12
Rotational constants A, B, C (GHz): 4.06775, 1.57265, 1.23893
Dipole moment mu (Debye): 2.9491
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.1852
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 971.3531
Zero-point vibrational energy (Hartree): 0.129219
Internal energy at 0 K (Hartree): -396.915868
Internal energy at 298.15 K (Hartree): -396.909481
Enthalpy at 298.15 K (Hartree): -396.908537
Free energy at 298.15 K (Hartree): -396.946386
Heat capacity at 298.15 K (cal/mol K): 26.385
Atomization energy at 0 K (kcal/mol): -1620.066340678
Atomization energy at 298.15 K (kcal/mol): -1630.2790496531
Atomization enthalpy at 298.15 K (kcal/mol): -1639.168969656
Atomization free energy at 298.15 K (kcal/mol): -1509.3499077361