Molecule SMILES: CC(C#N)C1=CNC=N1
Rotational constants A, B, C (GHz): 3.31748, 1.2117, 0.94091
Dipole moment mu (Debye): 4.2886
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1203.9583
Zero-point vibrational energy (Hartree): 0.126229
Internal energy at 0 K (Hartree): -396.988967
Internal energy at 298.15 K (Hartree): -396.980755
Enthalpy at 298.15 K (Hartree): -396.979811
Free energy at 298.15 K (Hartree): -397.022491
Heat capacity at 298.15 K (cal/mol K): 29.91
Atomization energy at 0 K (kcal/mol): -1665.936621069
Atomization energy at 298.15 K (kcal/mol): -1675.004126119
Atomization enthalpy at 298.15 K (kcal/mol): -1683.894046122
Atomization free energy at 298.15 K (kcal/mol): -1557.106480181