Molecule SMILES: C#CC12NC3=NCC1C23
Rotational constants A, B, C (GHz): 4.20035, 1.41458, 1.22313
Dipole moment mu (Debye): 3.4861
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0606
HOMO-LUMO gap (Hartree): 0.171
Electronic spatial extent r2 (Bohr^2): 995.2964
Zero-point vibrational energy (Hartree): 0.111584
Internal energy at 0 K (Hartree): -379.491786
Internal energy at 298.15 K (Hartree): -379.484653
Enthalpy at 298.15 K (Hartree): -379.483709
Free energy at 298.15 K (Hartree): -379.523005
Heat capacity at 298.15 K (cal/mol K): 28.648
Atomization energy at 0 K (kcal/mol): -1502.897860198
Atomization energy at 298.15 K (kcal/mol): -1511.754522224
Atomization enthalpy at 298.15 K (kcal/mol): -1520.051446222
Atomization free energy at 298.15 K (kcal/mol): -1399.61489887