Molecule SMILES: CNc1ncc(o1)C#C
Rotational constants A, B, C (GHz): 6.28485, 0.91358, 0.80286
Dipole moment mu (Debye): 2.1452
Isotropic polarizability alpha (Bohr^3): 83.43
HOMO energy (Hartree): -0.1976
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.1864
Electronic spatial extent r2 (Bohr^2): 1375.4839
Zero-point vibrational energy (Hartree): 0.112336
Internal energy at 0 K (Hartree): -416.810339
Internal energy at 298.15 K (Hartree): -416.801694
Enthalpy at 298.15 K (Hartree): -416.80075
Free energy at 298.15 K (Hartree): -416.843862
Heat capacity at 298.15 K (cal/mol K): 31.046
Atomization energy at 0 K (kcal/mol): -1566.116881912
Atomization energy at 298.15 K (kcal/mol): -1574.024122821
Atomization enthalpy at 298.15 K (kcal/mol): -1582.321046819
Atomization free energy at 298.15 K (kcal/mol): -1464.023677648