Molecule SMILES: Cc1cc([nH]c1C#C)N
Rotational constants A, B, C (GHz): 2.80549, 1.27649, 0.88386
Dipole moment mu (Debye): 2.5012
Isotropic polarizability alpha (Bohr^3): 90.44
HOMO energy (Hartree): -0.1744
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.1878
Electronic spatial extent r2 (Bohr^2): 1281.7445
Zero-point vibrational energy (Hartree): 0.135455
Internal energy at 0 K (Hartree): -380.884673
Internal energy at 298.15 K (Hartree): -380.875267
Enthalpy at 298.15 K (Hartree): -380.874323
Free energy at 298.15 K (Hartree): -380.918506
Heat capacity at 298.15 K (cal/mol K): 34.982
Atomization energy at 0 K (kcal/mol): -1749.095368767
Atomization energy at 298.15 K (kcal/mol): -1758.302808324
Atomization enthalpy at 298.15 K (kcal/mol): -1767.785724332
Atomization free energy at 298.15 K (kcal/mol): -1634.081754193