Molecule SMILES: CNC1C(NC1=N)C#N
Rotational constants A, B, C (GHz): 2.62669, 1.18824, 0.88353
Dipole moment mu (Debye): 2.5689
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1295.8319
Zero-point vibrational energy (Hartree): 0.13643
Internal energy at 0 K (Hartree): -414.173206
Internal energy at 298.15 K (Hartree): -414.164152
Enthalpy at 298.15 K (Hartree): -414.163208
Free energy at 298.15 K (Hartree): -414.207364
Heat capacity at 298.15 K (cal/mol K): 32.607
Atomization energy at 0 K (kcal/mol): -1632.601460462
Atomization energy at 298.15 K (kcal/mol): -1642.028528169
Atomization enthalpy at 298.15 K (kcal/mol): -1651.511444177
Atomization free energy at 298.15 K (kcal/mol): -1517.175572475