Molecule SMILES: C#CCc1ccn[nH]1
Rotational constants A, B, C (GHz): 5.98925, 1.38883, 1.13522
Dipole moment mu (Debye): 2.5495
Isotropic polarizability alpha (Bohr^3): 68.13
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 985.6551
Zero-point vibrational energy (Hartree): 0.10846
Internal energy at 0 K (Hartree): -341.572035
Internal energy at 298.15 K (Hartree): -341.564836
Enthalpy at 298.15 K (Hartree): -341.563892
Free energy at 298.15 K (Hartree): -341.604843
Heat capacity at 298.15 K (cal/mol K): 26.227
Atomization energy at 0 K (kcal/mol): -1457.1028808871
Atomization energy at 298.15 K (kcal/mol): -1465.0289470661
Atomization enthalpy at 298.15 K (kcal/mol): -1472.733502568
Atomization free energy at 298.15 K (kcal/mol): -1363.9441497651