Molecule SMILES: NC(C#C)C1=CNN=N1
Rotational constants A, B, C (GHz): 3.31777, 1.1206, 1.03947
Dipole moment mu (Debye): 3.5522
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1176.4818
Zero-point vibrational energy (Hartree): 0.113784
Internal energy at 0 K (Hartree): -412.937362
Internal energy at 298.15 K (Hartree): -412.92908
Enthalpy at 298.15 K (Hartree): -412.928136
Free energy at 298.15 K (Hartree): -412.971056
Heat capacity at 298.15 K (cal/mol K): 30.294
Atomization energy at 0 K (kcal/mol): -1484.94984778
Atomization energy at 298.15 K (kcal/mol): -1493.0842469471
Atomization enthalpy at 298.15 K (kcal/mol): -1501.381170945
Atomization free energy at 298.15 K (kcal/mol): -1382.603757389