Molecule SMILES: C#CCc1c(c[nH]n1)N
Rotational constants A, B, C (GHz): 3.11716, 1.27382, 0.98636
Dipole moment mu (Debye): 2.3965
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.1947
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1173.0132
Zero-point vibrational energy (Hartree): 0.125194
Internal energy at 0 K (Hartree): -396.910635
Internal energy at 298.15 K (Hartree): -396.902034
Enthalpy at 298.15 K (Hartree): -396.901089
Free energy at 298.15 K (Hartree): -396.943911
Heat capacity at 298.15 K (cal/mol K): 32.371
Atomization energy at 0 K (kcal/mol): -1616.782586081
Atomization energy at 298.15 K (kcal/mol): -1625.60599013
Atomization enthalpy at 298.15 K (kcal/mol): -1634.495282624
Atomization free energy at 298.15 K (kcal/mol): -1507.796822961