Molecule SMILES: NC1=CC(N)=C2CCN12
Rotational constants A, B, C (GHz): 2.2688, 1.80228, 1.03433
Dipole moment mu (Debye): 1.3958
Isotropic polarizability alpha (Bohr^3): 82.48
HOMO energy (Hartree): -0.153
LUMO energy (Hartree): 0.0483
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 1140.6168
Zero-point vibrational energy (Hartree): 0.150114
Internal energy at 0 K (Hartree): -398.11603
Internal energy at 298.15 K (Hartree): -398.107495
Enthalpy at 298.15 K (Hartree): -398.106551
Free energy at 298.15 K (Hartree): -398.1489
Heat capacity at 298.15 K (cal/mol K): 32.481
Atomization energy at 0 K (kcal/mol): -1745.327177222
Atomization energy at 298.15 K (kcal/mol): -1755.969102353
Atomization enthalpy at 298.15 K (kcal/mol): -1766.045014366
Atomization free energy at 298.15 K (kcal/mol): -1622.715683676