Molecule SMILES: CC#CCc1conn1
Rotational constants A, B, C (GHz): 5.11529, 0.77862, 0.68144
Dipole moment mu (Debye): 4.1891
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1577.2139
Zero-point vibrational energy (Hartree): 0.111022
Internal energy at 0 K (Hartree): -416.763251
Internal energy at 298.15 K (Hartree): -416.75444
Enthalpy at 298.15 K (Hartree): -416.753496
Free energy at 298.15 K (Hartree): -416.79914
Heat capacity at 298.15 K (cal/mol K): 29.915
Atomization energy at 0 K (kcal/mol): -1536.5687381201
Atomization energy at 298.15 K (kcal/mol): -1544.3718125351
Atomization enthalpy at 298.15 K (kcal/mol): -1552.668736533
Atomization free energy at 298.15 K (kcal/mol): -1435.9602201501