Molecule SMILES: CN1C=NC(=N)C=C1C
Rotational constants A, B, C (GHz): 3.10766, 1.39696, 0.9755
Dipole moment mu (Debye): 6.6617
Isotropic polarizability alpha (Bohr^3): 86.1
HOMO energy (Hartree): -0.1995
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.1882
Electronic spatial extent r2 (Bohr^2): 1197.8236
Zero-point vibrational energy (Hartree): 0.149502
Internal energy at 0 K (Hartree): -398.171906
Internal energy at 298.15 K (Hartree): -398.163413
Enthalpy at 298.15 K (Hartree): -398.162468
Free energy at 298.15 K (Hartree): -398.205106
Heat capacity at 298.15 K (cal/mol K): 31.644
Atomization energy at 0 K (kcal/mol): -1780.389870106
Atomization energy at 298.15 K (kcal/mol): -1791.058150615
Atomization enthalpy at 298.15 K (kcal/mol): -1801.133435119
Atomization free energy at 298.15 K (kcal/mol): -1657.98545453