Molecule SMILES: c1cnc-2nn[nH]nc12
Rotational constants A, B, C (GHz): 4.08906, 1.80808, 1.25372
Dipole moment mu (Debye): 3.9345
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0937
HOMO-LUMO gap (Hartree): 0.1543
Electronic spatial extent r2 (Bohr^2): 880.7669
Zero-point vibrational energy (Hartree): 0.081527
Internal energy at 0 K (Hartree): -427.815995
Internal energy at 298.15 K (Hartree): -427.810364
Enthalpy at 298.15 K (Hartree): -427.80942
Free energy at 298.15 K (Hartree): -427.845944
Heat capacity at 298.15 K (cal/mol K): 22.32
Atomization energy at 0 K (kcal/mol): -1260.529411547
Atomization energy at 298.15 K (kcal/mol): -1267.661051332
Atomization enthalpy at 298.15 K (kcal/mol): -1274.178987315
Atomization free energy at 298.15 K (kcal/mol): -1175.58163569