Molecule SMILES: CCC#Cc1cc[nH]n1
Rotational constants A, B, C (GHz): 6.52481, 0.66717, 0.60984
Dipole moment mu (Debye): 1.8044
Isotropic polarizability alpha (Bohr^3): 88.89
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1809.0848
Zero-point vibrational energy (Hartree): 0.137404
Internal energy at 0 K (Hartree): -380.874671
Internal energy at 298.15 K (Hartree): -380.865951
Enthalpy at 298.15 K (Hartree): -380.865006
Free energy at 298.15 K (Hartree): -380.909759
Heat capacity at 298.15 K (cal/mol K): 31.172
Atomization energy at 0 K (kcal/mol): -1742.819023749
Atomization energy at 298.15 K (kcal/mol): -1752.4569344801
Atomization enthalpy at 298.15 K (kcal/mol): -1761.939222979
Atomization free energy at 298.15 K (kcal/mol): -1628.5929329701