Molecule SMILES: CNc1cc(n[nH]1)C#C
Rotational constants A, B, C (GHz): 4.4423, 0.95959, 0.79397
Dipole moment mu (Debye): 4.2472
Isotropic polarizability alpha (Bohr^3): 82.68
HOMO energy (Hartree): -0.2045
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1391.0633
Zero-point vibrational energy (Hartree): 0.124873
Internal energy at 0 K (Hartree): -396.909774
Internal energy at 298.15 K (Hartree): -396.901059
Enthalpy at 298.15 K (Hartree): -396.900115
Free energy at 298.15 K (Hartree): -396.94322
Heat capacity at 298.15 K (cal/mol K): 32.228
Atomization energy at 0 K (kcal/mol): -1616.242300832
Atomization energy at 298.15 K (kcal/mol): -1624.994168855
Atomization enthalpy at 298.15 K (kcal/mol): -1633.884088858
Atomization free energy at 298.15 K (kcal/mol): -1507.363214242