Molecule SMILES: Cc1c(cc([nH]1)C#C)N
Rotational constants A, B, C (GHz): 3.6456, 1.08176, 0.84021
Dipole moment mu (Debye): 1.6895
Isotropic polarizability alpha (Bohr^3): 91.59
HOMO energy (Hartree): -0.1767
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.1819
Electronic spatial extent r2 (Bohr^2): 1338.4452
Zero-point vibrational energy (Hartree): 0.135455
Internal energy at 0 K (Hartree): -380.881398
Internal energy at 298.15 K (Hartree): -380.871929
Enthalpy at 298.15 K (Hartree): -380.870985
Free energy at 298.15 K (Hartree): -380.915465
Heat capacity at 298.15 K (cal/mol K): 34.897
Atomization energy at 0 K (kcal/mol): -1747.040276792
Atomization energy at 298.15 K (kcal/mol): -1756.2081832821
Atomization enthalpy at 298.15 K (kcal/mol): -1765.69109929
Atomization free energy at 298.15 K (kcal/mol): -1632.173499324