Molecule SMILES: CC1=CNC(=N1)C1CN1
Rotational constants A, B, C (GHz): 3.89624, 1.08715, 0.90979
Dipole moment mu (Debye): 3.3275
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1300.8438
Zero-point vibrational energy (Hartree): 0.149915
Internal energy at 0 K (Hartree): -398.152245
Internal energy at 298.15 K (Hartree): -398.143886
Enthalpy at 298.15 K (Hartree): -398.142942
Free energy at 298.15 K (Hartree): -398.185826
Heat capacity at 298.15 K (cal/mol K): 30.927
Atomization energy at 0 K (kcal/mol): -1768.052415657
Atomization energy at 298.15 K (kcal/mol): -1778.804782372
Atomization enthalpy at 298.15 K (kcal/mol): -1788.880694385
Atomization free energy at 298.15 K (kcal/mol): -1645.88708101