Molecule SMILES: NC1=CC(=N)C=NC=N1
Rotational constants A, B, C (GHz): 2.57834, 1.66757, 1.06745
Dipole moment mu (Debye): 1.8203
Isotropic polarizability alpha (Bohr^3): 83.69
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): -0.077
HOMO-LUMO gap (Hartree): 0.1361
Electronic spatial extent r2 (Bohr^2): 1074.9897
Zero-point vibrational energy (Hartree): 0.114859
Internal energy at 0 K (Hartree): -413.000398
Internal energy at 298.15 K (Hartree): -412.992811
Enthalpy at 298.15 K (Hartree): -412.991867
Free energy at 298.15 K (Hartree): -413.032417
Heat capacity at 298.15 K (cal/mol K): 29.221
Atomization energy at 0 K (kcal/mol): -1524.505505104
Atomization energy at 298.15 K (kcal/mol): -1533.076023026
Atomization enthalpy at 298.15 K (kcal/mol): -1541.372947024
Atomization free energy at 298.15 K (kcal/mol): -1421.108337138