Molecule SMILES: C#CC12NC1C1NC21
Rotational constants A, B, C (GHz): 5.15266, 1.68514, 1.50556
Dipole moment mu (Debye): 2.6145
Isotropic polarizability alpha (Bohr^3): 69.41
HOMO energy (Hartree): -0.2058
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 835.0217
Zero-point vibrational energy (Hartree): 0.106506
Internal energy at 0 K (Hartree): -341.433028
Internal energy at 298.15 K (Hartree): -341.426428
Enthalpy at 298.15 K (Hartree): -341.425484
Free energy at 298.15 K (Hartree): -341.463445
Heat capacity at 298.15 K (cal/mol K): 26.438
Atomization energy at 0 K (kcal/mol): -1369.874737324
Atomization energy at 298.15 K (kcal/mol): -1378.176681394
Atomization enthalpy at 298.15 K (kcal/mol): -1385.881236896
Atomization free energy at 298.15 K (kcal/mol): -1275.215632183