Molecule SMILES: OC(C#N)C1=NNC=C1
Rotational constants A, B, C (GHz): 3.28618, 1.20334, 0.9957
Dipole moment mu (Debye): 6.1086
Isotropic polarizability alpha (Bohr^3): 67.04
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1146.3909
Zero-point vibrational energy (Hartree): 0.102731
Internal energy at 0 K (Hartree): -432.889131
Internal energy at 298.15 K (Hartree): -432.881224
Enthalpy at 298.15 K (Hartree): -432.88028
Free energy at 298.15 K (Hartree): -432.922705
Heat capacity at 298.15 K (cal/mol K): 28.475
Atomization energy at 0 K (kcal/mol): -1466.955399696
Atomization energy at 298.15 K (kcal/mol): -1474.436561994
Atomization enthalpy at 298.15 K (kcal/mol): -1482.1404899871
Atomization free energy at 298.15 K (kcal/mol): -1371.271572358