Molecule SMILES: C#CC#Cc1ccn[nH]1
Rotational constants A, B, C (GHz): 9.47484, 0.68103, 0.63536
Dipole moment mu (Debye): 1.386
Isotropic polarizability alpha (Bohr^3): 97.87
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0507
HOMO-LUMO gap (Hartree): 0.1782
Electronic spatial extent r2 (Bohr^2): 1629.2782
Zero-point vibrational energy (Hartree): 0.090392
Internal energy at 0 K (Hartree): -378.442212
Internal energy at 298.15 K (Hartree): -378.434514
Enthalpy at 298.15 K (Hartree): -378.43357
Free energy at 298.15 K (Hartree): -378.47489
Heat capacity at 298.15 K (cal/mol K): 28.373
Atomization energy at 0 K (kcal/mol): -1472.132348946
Atomization energy at 298.15 K (kcal/mol): -1478.8573628991
Atomization enthalpy at 298.15 K (kcal/mol): -1485.968294887
Atomization free energy at 298.15 K (kcal/mol): -1383.1358850211