Molecule SMILES: C#CCc1c(cc[nH]1)N
Rotational constants A, B, C (GHz): 3.07542, 1.2018, 0.889
Dipole moment mu (Debye): 1.1255
Isotropic polarizability alpha (Bohr^3): 81.27
HOMO energy (Hartree): -0.1845
LUMO energy (Hartree): 0.0464
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1271.1108
Zero-point vibrational energy (Hartree): 0.136173
Internal energy at 0 K (Hartree): -380.86624
Internal energy at 298.15 K (Hartree): -380.857152
Enthalpy at 298.15 K (Hartree): -380.856207
Free energy at 298.15 K (Hartree): -380.900741
Heat capacity at 298.15 K (cal/mol K): 33.587
Atomization energy at 0 K (kcal/mol): -1737.52849537
Atomization energy at 298.15 K (kcal/mol): -1746.935482789
Atomization enthalpy at 298.15 K (kcal/mol): -1756.417771288
Atomization free energy at 298.15 K (kcal/mol): -1622.934056808