Molecule SMILES: C1C2NC2C2=NNN=C12
Rotational constants A, B, C (GHz): 4.0558, 1.60896, 1.25395
Dipole moment mu (Debye): 2.0215
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 945.5205
Zero-point vibrational energy (Hartree): 0.117605
Internal energy at 0 K (Hartree): -412.963978
Internal energy at 298.15 K (Hartree): -412.957835
Enthalpy at 298.15 K (Hartree): -412.956891
Free energy at 298.15 K (Hartree): -412.994376
Heat capacity at 298.15 K (cal/mol K): 24.833
Atomization energy at 0 K (kcal/mol): -1501.651627324
Atomization energy at 298.15 K (kcal/mol): -1511.128268242
Atomization enthalpy at 298.15 K (kcal/mol): -1519.42519224
Atomization free energy at 298.15 K (kcal/mol): -1397.237267269