Molecule SMILES: C#CCc1c[nH]cn1
Rotational constants A, B, C (GHz): 6.26334, 1.32101, 1.0982
Dipole moment mu (Debye): 3.281
Isotropic polarizability alpha (Bohr^3): 67.76
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1012.4001
Zero-point vibrational energy (Hartree): 0.10817
Internal energy at 0 K (Hartree): -341.589856
Internal energy at 298.15 K (Hartree): -341.582651
Enthalpy at 298.15 K (Hartree): -341.581707
Free energy at 298.15 K (Hartree): -341.621857
Heat capacity at 298.15 K (cal/mol K): 26.606
Atomization energy at 0 K (kcal/mol): -1468.285718776
Atomization energy at 298.15 K (kcal/mol): -1476.2080199011
Atomization enthalpy at 298.15 K (kcal/mol): -1483.912575403
Atomization free energy at 298.15 K (kcal/mol): -1374.620587891