Molecule SMILES: NC1=NC=CC(=N)N=C1
Rotational constants A, B, C (GHz): 3.23179, 1.42707, 1.07098
Dipole moment mu (Debye): 4.3946
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): -0.0723
HOMO-LUMO gap (Hartree): 0.1455
Electronic spatial extent r2 (Bohr^2): 1085.5607
Zero-point vibrational energy (Hartree): 0.114863
Internal energy at 0 K (Hartree): -413.005963
Internal energy at 298.15 K (Hartree): -412.99836
Enthalpy at 298.15 K (Hartree): -412.997415
Free energy at 298.15 K (Hartree): -413.038106
Heat capacity at 298.15 K (cal/mol K): 29.276
Atomization energy at 0 K (kcal/mol): -1527.997592689
Atomization energy at 298.15 K (kcal/mol): -1536.558070467
Atomization enthalpy at 298.15 K (kcal/mol): -1544.854366956
Atomization free energy at 298.15 K (kcal/mol): -1424.678235839