Molecule SMILES: NC(C#C)C1=NNC=N1
Rotational constants A, B, C (GHz): 3.21924, 1.2185, 1.01828
Dipole moment mu (Debye): 4.1162
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1158.998
Zero-point vibrational energy (Hartree): 0.114176
Internal energy at 0 K (Hartree): -412.963088
Internal energy at 298.15 K (Hartree): -412.954747
Enthalpy at 298.15 K (Hartree): -412.953802
Free energy at 298.15 K (Hartree): -412.99702
Heat capacity at 298.15 K (cal/mol K): 30.232
Atomization energy at 0 K (kcal/mol): -1501.093144314
Atomization energy at 298.15 K (kcal/mol): -1509.19052045
Atomization enthalpy at 298.15 K (kcal/mol): -1517.486816939
Atomization free energy at 298.15 K (kcal/mol): -1398.8964010651