Molecule SMILES: CC(C#C)C1=CNC=N1
Rotational constants A, B, C (GHz): 3.30273, 1.20134, 0.9341
Dipole moment mu (Debye): 3.2479
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1234.4144
Zero-point vibrational energy (Hartree): 0.136421
Internal energy at 0 K (Hartree): -380.879503
Internal energy at 298.15 K (Hartree): -380.87093
Enthalpy at 298.15 K (Hartree): -380.869986
Free energy at 298.15 K (Hartree): -380.913127
Heat capacity at 298.15 K (cal/mol K): 32.082
Atomization energy at 0 K (kcal/mol): -1745.8511472371
Atomization energy at 298.15 K (kcal/mol): -1755.5813017911
Atomization enthalpy at 298.15 K (kcal/mol): -1765.064217799
Atomization free energy at 298.15 K (kcal/mol): -1630.7063832821