Molecule SMILES: CCC#C
Rotational constants A, B, C (GHz): 27.39459, 4.53005, 4.08342
Dipole moment mu (Debye): 0.7067
Isotropic polarizability alpha (Bohr^3): 40.09
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0566
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 333.9589
Zero-point vibrational energy (Hartree): 0.084338
Internal energy at 0 K (Hartree): -155.897345
Internal energy at 298.15 K (Hartree): -155.892291
Enthalpy at 298.15 K (Hartree): -155.891347
Free energy at 298.15 K (Hartree): -155.924226
Heat capacity at 298.15 K (cal/mol K): 17.13
Atomization energy at 0 K (kcal/mol): -946.672000071
Atomization energy at 298.15 K (kcal/mol): -952.388607061
Atomization enthalpy at 298.15 K (kcal/mol): -957.723688579
Atomization free energy at 298.15 K (kcal/mol): -886.918710564