Molecule SMILES: CN=C1N=CN=NN1C
Rotational constants A, B, C (GHz): 2.75446, 1.62506, 1.03516
Dipole moment mu (Debye): 1.0671
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.087
HOMO-LUMO gap (Hartree): 0.15
Electronic spatial extent r2 (Bohr^2): 1114.9397
Zero-point vibrational energy (Hartree): 0.124671
Internal energy at 0 K (Hartree): -430.219344
Internal energy at 298.15 K (Hartree): -430.210946
Enthalpy at 298.15 K (Hartree): -430.210002
Free energy at 298.15 K (Hartree): -430.252823
Heat capacity at 298.15 K (cal/mol K): 29.777
Atomization energy at 0 K (kcal/mol): -1512.94929936
Atomization energy at 298.15 K (kcal/mol): -1521.898832718
Atomization enthalpy at 298.15 K (kcal/mol): -1530.788752721
Atomization free energy at 298.15 K (kcal/mol): -1403.474706729