Molecule SMILES: Cc1cnc(o1)C#C
Rotational constants A, B, C (GHz): 6.21145, 1.40233, 1.15225
Dipole moment mu (Debye): 2.1539
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.1951
Electronic spatial extent r2 (Bohr^2): 985.6957
Zero-point vibrational energy (Hartree): 0.095007
Internal energy at 0 K (Hartree): -361.46951
Internal energy at 298.15 K (Hartree): -361.462309
Enthalpy at 298.15 K (Hartree): -361.461365
Free energy at 298.15 K (Hartree): -361.500957
Heat capacity at 298.15 K (cal/mol K): 26.141
Atomization energy at 0 K (kcal/mol): -1405.038459157
Atomization energy at 298.15 K (kcal/mol): -1412.074717574
Atomization enthalpy at 298.15 K (kcal/mol): -1419.186277071
Atomization free energy at 298.15 K (kcal/mol): -1317.763252419