Molecule SMILES: [NH3+]CC#CC1=NC=N[N-]1
Rotational constants A, B, C (GHz): 4.60692, 0.53, 0.52688
Dipole moment mu (Debye): 6.1391
Isotropic polarizability alpha (Bohr^3): 107.61
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.1258
HOMO-LUMO gap (Hartree): 0.1251
Electronic spatial extent r2 (Bohr^2): 2130.6945
Zero-point vibrational energy (Hartree): 0.107489
Internal energy at 0 K (Hartree): -412.919665
Internal energy at 298.15 K (Hartree): -412.90852
Enthalpy at 298.15 K (Hartree): -412.907576
Free energy at 298.15 K (Hartree): -412.960415
Heat capacity at 298.15 K (cal/mol K): 35.143
Atomization energy at 0 K (kcal/mol): -1473.844821007
Atomization energy at 298.15 K (kcal/mol): -1480.1826619071
Atomization enthalpy at 298.15 K (kcal/mol): -1488.479585905
Atomization free energy at 298.15 K (kcal/mol): -1375.9264341201