Molecule SMILES: Cn1cc(nc1)C#C
Rotational constants A, B, C (GHz): 6.99022, 1.3091, 1.11035
Dipole moment mu (Debye): 4.5293
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1025.3779
Zero-point vibrational energy (Hartree): 0.107701
Internal energy at 0 K (Hartree): -341.590678
Internal energy at 298.15 K (Hartree): -341.583205
Enthalpy at 298.15 K (Hartree): -341.582261
Free energy at 298.15 K (Hartree): -341.622634
Heat capacity at 298.15 K (cal/mol K): 27.034
Atomization energy at 0 K (kcal/mol): -1468.801531174
Atomization energy at 298.15 K (kcal/mol): -1476.555659887
Atomization enthalpy at 298.15 K (kcal/mol): -1484.260215389
Atomization free energy at 298.15 K (kcal/mol): -1375.108162384