Molecule SMILES: NC1C2C3NC1(C#N)C23
Rotational constants A, B, C (GHz): 2.69397, 1.66066, 1.32751
Dipole moment mu (Debye): 3.3242
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 978.1808
Zero-point vibrational energy (Hartree): 0.126683
Internal energy at 0 K (Hartree): -396.863432
Internal energy at 298.15 K (Hartree): -396.856199
Enthalpy at 298.15 K (Hartree): -396.855255
Free energy at 298.15 K (Hartree): -396.894911
Heat capacity at 298.15 K (cal/mol K): 28.879
Atomization energy at 0 K (kcal/mol): -1587.162278754
Atomization energy at 298.15 K (kcal/mol): -1596.844115115
Atomization enthalpy at 298.15 K (kcal/mol): -1605.734035118
Atomization free energy at 298.15 K (kcal/mol): -1477.048881961