Molecule SMILES: CCC#Cc1cc[nH]c1
Rotational constants A, B, C (GHz): 6.35759, 0.65302, 0.59656
Dipole moment mu (Debye): 2.0812
Isotropic polarizability alpha (Bohr^3): 93.31
HOMO energy (Hartree): -0.1945
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1858.8725
Zero-point vibrational energy (Hartree): 0.148754
Internal energy at 0 K (Hartree): -364.834106
Internal energy at 298.15 K (Hartree): -364.82513
Enthalpy at 298.15 K (Hartree): -364.824186
Free energy at 298.15 K (Hartree): -364.869345
Heat capacity at 298.15 K (cal/mol K): 32.662
Atomization energy at 0 K (kcal/mol): -1865.9682925081
Atomization energy at 298.15 K (kcal/mol): -1876.3347411881
Atomization enthalpy at 298.15 K (kcal/mol): -1886.410653201
Atomization free energy at 298.15 K (kcal/mol): -1745.4595816211