Molecule SMILES: Cc1conc1C#C
Rotational constants A, B, C (GHz): 3.47351, 1.96523, 1.26493
Dipole moment mu (Debye): 3.3284
Isotropic polarizability alpha (Bohr^3): 67.81
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 896.9207
Zero-point vibrational energy (Hartree): 0.094622
Internal energy at 0 K (Hartree): -361.429049
Internal energy at 298.15 K (Hartree): -361.42175
Enthalpy at 298.15 K (Hartree): -361.420806
Free energy at 298.15 K (Hartree): -361.460809
Heat capacity at 298.15 K (cal/mol K): 26.379
Atomization energy at 0 K (kcal/mol): -1379.6488175081
Atomization energy at 298.15 K (kcal/mol): -1386.623580043
Atomization enthalpy at 298.15 K (kcal/mol): -1393.73513954
Atomization free energy at 298.15 K (kcal/mol): -1292.570021087