Molecule SMILES: C#CCn1ccc(c1)N
Rotational constants A, B, C (GHz): 3.88313, 0.95213, 0.86374
Dipole moment mu (Debye): 1.3568
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.1765
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1359.6941
Zero-point vibrational energy (Hartree): 0.136007
Internal energy at 0 K (Hartree): -380.854668
Internal energy at 298.15 K (Hartree): -380.845731
Enthalpy at 298.15 K (Hartree): -380.844786
Free energy at 298.15 K (Hartree): -380.88918
Heat capacity at 298.15 K (cal/mol K): 33.322
Atomization energy at 0 K (kcal/mol): -1730.266961222
Atomization energy at 298.15 K (kcal/mol): -1739.7687025
Atomization enthalpy at 298.15 K (kcal/mol): -1749.250990999
Atomization free energy at 298.15 K (kcal/mol): -1615.679425259