Molecule SMILES: CC(C#C)N1C=NC=N1
Rotational constants A, B, C (GHz): 3.38659, 1.25838, 0.99579
Dipole moment mu (Debye): 3.1871
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1166.5696
Zero-point vibrational energy (Hartree): 0.125028
Internal energy at 0 K (Hartree): -396.917407
Internal energy at 298.15 K (Hartree): -396.909147
Enthalpy at 298.15 K (Hartree): -396.908203
Free energy at 298.15 K (Hartree): -396.950956
Heat capacity at 298.15 K (cal/mol K): 30.051
Atomization energy at 0 K (kcal/mol): -1621.0320770291
Atomization energy at 298.15 K (kcal/mol): -1630.0694616471
Atomization enthalpy at 298.15 K (kcal/mol): -1638.95938165
Atomization free energy at 298.15 K (kcal/mol): -1512.2176238661