Molecule SMILES: Cn1cc(cn1)C#C
Rotational constants A, B, C (GHz): 7.07747, 1.2925, 1.10053
Dipole moment mu (Debye): 2.5087
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1030.9836
Zero-point vibrational energy (Hartree): 0.107672
Internal energy at 0 K (Hartree): -341.577282
Internal energy at 298.15 K (Hartree): -341.569734
Enthalpy at 298.15 K (Hartree): -341.56879
Free energy at 298.15 K (Hartree): -341.609956
Heat capacity at 298.15 K (cal/mol K): 26.996
Atomization energy at 0 K (kcal/mol): -1460.39542061
Atomization energy at 298.15 K (kcal/mol): -1468.102486148
Atomization enthalpy at 298.15 K (kcal/mol): -1475.80704165
Atomization free energy at 298.15 K (kcal/mol): -1367.152603282