Molecule SMILES: NC(C#C)C1=NC=NO1
Rotational constants A, B, C (GHz): 3.21696, 1.24084, 1.02574
Dipole moment mu (Debye): 1.0542
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1135.6087
Zero-point vibrational energy (Hartree): 0.100968
Internal energy at 0 K (Hartree): -432.815856
Internal energy at 298.15 K (Hartree): -432.807629
Enthalpy at 298.15 K (Hartree): -432.806685
Free energy at 298.15 K (Hartree): -432.849999
Heat capacity at 298.15 K (cal/mol K): 29.22
Atomization energy at 0 K (kcal/mol): -1420.974677721
Atomization energy at 298.15 K (kcal/mol): -1428.2550371391
Atomization enthalpy at 298.15 K (kcal/mol): -1435.958965132
Atomization free energy at 298.15 K (kcal/mol): -1325.647903004