Molecule SMILES: CC#Cc1c[nH]cn1
Rotational constants A, B, C (GHz): 8.93818, 1.00298, 0.90689
Dipole moment mu (Debye): 3.4247
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2059
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1235.8657
Zero-point vibrational energy (Hartree): 0.10841
Internal energy at 0 K (Hartree): -341.604162
Internal energy at 298.15 K (Hartree): -341.596527
Enthalpy at 298.15 K (Hartree): -341.595582
Free energy at 298.15 K (Hartree): -341.638008
Heat capacity at 298.15 K (cal/mol K): 26.587
Atomization energy at 0 K (kcal/mol): -1477.26286253
Atomization energy at 298.15 K (kcal/mol): -1484.915334785
Atomization enthalpy at 298.15 K (kcal/mol): -1492.619262778
Atomization free energy at 298.15 K (kcal/mol): -1384.7554857501