Molecule SMILES: NC(C#C)C1=NON=C1
Rotational constants A, B, C (GHz): 3.26479, 1.23329, 0.93867
Dipole moment mu (Debye): 2.3167
Isotropic polarizability alpha (Bohr^3): 67.63
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.0501
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1170.2637
Zero-point vibrational energy (Hartree): 0.100354
Internal energy at 0 K (Hartree): -432.77473
Internal energy at 298.15 K (Hartree): -432.766533
Enthalpy at 298.15 K (Hartree): -432.765589
Free energy at 298.15 K (Hartree): -432.808484
Heat capacity at 298.15 K (cal/mol K): 29.489
Atomization energy at 0 K (kcal/mol): -1395.167742587
Atomization energy at 298.15 K (kcal/mol): -1402.466927275
Atomization enthalpy at 298.15 K (kcal/mol): -1410.170855268
Atomization free energy at 298.15 K (kcal/mol): -1299.596866869