Molecule SMILES: C#CC#Cc1cn[nH]n1
Rotational constants A, B, C (GHz): 9.9278, 0.67955, 0.63602
Dipole moment mu (Debye): 0.492
Isotropic polarizability alpha (Bohr^3): 90.11
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0497
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1608.6412
Zero-point vibrational energy (Hartree): 0.078958
Internal energy at 0 K (Hartree): -394.480294
Internal energy at 298.15 K (Hartree): -394.472836
Enthalpy at 298.15 K (Hartree): -394.471892
Free energy at 298.15 K (Hartree): -394.512826
Heat capacity at 298.15 K (cal/mol K): 27.019
Atomization energy at 0 K (kcal/mol): -1347.4249753401
Atomization energy at 298.15 K (kcal/mol): -1353.4114112
Atomization enthalpy at 298.15 K (kcal/mol): -1359.929347183
Atomization free energy at 298.15 K (kcal/mol): -1264.7142690681