Molecule SMILES: NC(C#C)C1=CON=N1
Rotational constants A, B, C (GHz): 3.37041, 1.21161, 0.93481
Dipole moment mu (Debye): 2.6408
Isotropic polarizability alpha (Bohr^3): 68.13
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1173.3959
Zero-point vibrational energy (Hartree): 0.100074
Internal energy at 0 K (Hartree): -432.792742
Internal energy at 298.15 K (Hartree): -432.784529
Enthalpy at 298.15 K (Hartree): -432.783584
Free energy at 298.15 K (Hartree): -432.826218
Heat capacity at 298.15 K (cal/mol K): 29.795
Atomization energy at 0 K (kcal/mol): -1406.470434695
Atomization energy at 298.15 K (kcal/mol): -1413.7595792391
Atomization enthalpy at 298.15 K (kcal/mol): -1421.462879723
Atomization free energy at 298.15 K (kcal/mol): -1310.725111475