Molecule SMILES: N=C1NC=NC=N1
Rotational constants A, B, C (GHz): 6.10992, 2.93275, 1.98159
Dipole moment mu (Debye): 2.5204
Isotropic polarizability alpha (Bohr^3): 55.13
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0605
HOMO-LUMO gap (Hartree): 0.1774
Electronic spatial extent r2 (Bohr^2): 590.8998
Zero-point vibrational energy (Hartree): 0.082644
Internal energy at 0 K (Hartree): -335.656557
Internal energy at 298.15 K (Hartree): -335.651353
Enthalpy at 298.15 K (Hartree): -335.650409
Free energy at 298.15 K (Hartree): -335.685593
Heat capacity at 298.15 K (cal/mol K): 19.148
Atomization energy at 0 K (kcal/mol): -1116.780904845
Atomization energy at 298.15 K (kcal/mol): -1123.29131072
Atomization enthalpy at 298.15 K (kcal/mol): -1129.217505716
Atomization free energy at 298.15 K (kcal/mol): -1043.137076114