Molecule SMILES: CNC1=NCC(O1)C#N
Rotational constants A, B, C (GHz): 4.38395, 0.96322, 0.86506
Dipole moment mu (Debye): 4.2189
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1330.1626
Zero-point vibrational energy (Hartree): 0.125171
Internal energy at 0 K (Hartree): -434.094926
Internal energy at 298.15 K (Hartree): -434.086035
Enthalpy at 298.15 K (Hartree): -434.085091
Free energy at 298.15 K (Hartree): -434.129856
Heat capacity at 298.15 K (cal/mol K): 30.708
Atomization energy at 0 K (kcal/mol): -1595.750994437
Atomization energy at 298.15 K (kcal/mol): -1604.391793367
Atomization enthalpy at 298.15 K (kcal/mol): -1613.28171337
Atomization free energy at 298.15 K (kcal/mol): -1487.547107531