Molecule SMILES: Cc1ccn(n1)CC#C
Rotational constants A, B, C (GHz): 5.63222, 0.90791, 0.80714
Dipole moment mu (Debye): 1.6962
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1406.3195
Zero-point vibrational energy (Hartree): 0.13553
Internal energy at 0 K (Hartree): -380.859765
Internal energy at 298.15 K (Hartree): -380.850879
Enthalpy at 298.15 K (Hartree): -380.849935
Free energy at 298.15 K (Hartree): -380.894461
Heat capacity at 298.15 K (cal/mol K): 31.976
Atomization energy at 0 K (kcal/mol): -1733.465374595
Atomization energy at 298.15 K (kcal/mol): -1742.999118832
Atomization enthalpy at 298.15 K (kcal/mol): -1752.48203484
Atomization free energy at 298.15 K (kcal/mol): -1618.993300288