Molecule SMILES: C(C1CN1)C1=CNC=N1
Rotational constants A, B, C (GHz): 3.66536, 1.11437, 1.07322
Dipole moment mu (Debye): 4.246
Isotropic polarizability alpha (Bohr^3): 77.0
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1186.1294
Zero-point vibrational energy (Hartree): 0.150994
Internal energy at 0 K (Hartree): -398.139362
Internal energy at 298.15 K (Hartree): -398.131532
Enthalpy at 298.15 K (Hartree): -398.130588
Free energy at 298.15 K (Hartree): -398.172551
Heat capacity at 298.15 K (cal/mol K): 29.566
Atomization energy at 0 K (kcal/mol): -1759.96821721
Atomization energy at 298.15 K (kcal/mol): -1771.052536186
Atomization enthalpy at 298.15 K (kcal/mol): -1781.128448199
Atomization free energy at 298.15 K (kcal/mol): -1637.556899035