Molecule SMILES: CC#CCc1ncon1
Rotational constants A, B, C (GHz): 4.49589, 0.79029, 0.74087
Dipole moment mu (Debye): 1.3469
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1532.5119
Zero-point vibrational energy (Hartree): 0.112114
Internal energy at 0 K (Hartree): -416.785594
Internal energy at 298.15 K (Hartree): -416.776882
Enthalpy at 298.15 K (Hartree): -416.775938
Free energy at 298.15 K (Hartree): -416.822764
Heat capacity at 298.15 K (cal/mol K): 29.237
Atomization energy at 0 K (kcal/mol): -1550.589171707
Atomization energy at 298.15 K (kcal/mol): -1558.4543695131
Atomization enthalpy at 298.15 K (kcal/mol): -1566.751293511
Atomization free energy at 298.15 K (kcal/mol): -1450.7844927661