Molecule SMILES: [NH3+]CC#CC1=CN=N[N-]1
Rotational constants A, B, C (GHz): 4.72119, 0.51104, 0.5071
Dipole moment mu (Debye): 8.9819
Isotropic polarizability alpha (Bohr^3): 104.04
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.1269
HOMO-LUMO gap (Hartree): 0.1272
Electronic spatial extent r2 (Bohr^2): 2191.5792
Zero-point vibrational energy (Hartree): 0.106778
Internal energy at 0 K (Hartree): -412.900736
Internal energy at 298.15 K (Hartree): -412.889431
Enthalpy at 298.15 K (Hartree): -412.888487
Free energy at 298.15 K (Hartree): -412.941946
Heat capacity at 298.15 K (cal/mol K): 35.708
Atomization energy at 0 K (kcal/mol): -1461.9667031461
Atomization energy at 298.15 K (kcal/mol): -1468.2041426061
Atomization enthalpy at 298.15 K (kcal/mol): -1476.501066604
Atomization free energy at 298.15 K (kcal/mol): -1364.3369703991