Molecule SMILES: Cc1c([nH]c(n1)C#C)N
Rotational constants A, B, C (GHz): 3.60139, 1.12802, 0.866
Dipole moment mu (Debye): 3.6911
Isotropic polarizability alpha (Bohr^3): 86.7
HOMO energy (Hartree): -0.193
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.1869
Electronic spatial extent r2 (Bohr^2): 1294.1648
Zero-point vibrational energy (Hartree): 0.124058
Internal energy at 0 K (Hartree): -396.941094
Internal energy at 298.15 K (Hartree): -396.931961
Enthalpy at 298.15 K (Hartree): -396.931016
Free energy at 298.15 K (Hartree): -396.974942
Heat capacity at 298.15 K (cal/mol K): 33.394
Atomization energy at 0 K (kcal/mol): -1635.895882712
Atomization energy at 298.15 K (kcal/mol): -1644.385451973
Atomization enthalpy at 298.15 K (kcal/mol): -1653.274744467
Atomization free energy at 298.15 K (kcal/mol): -1527.2690547401