Molecule SMILES: C#C
Rotational constants A, B, C (GHz): 0, 35.6100361, 35.6100361
Dipole moment mu (Debye): 0
Isotropic polarizability alpha (Bohr^3): 16.28
HOMO energy (Hartree): -0.2845
LUMO energy (Hartree): 0.0506
HOMO-LUMO gap (Hartree): 0.3351
Electronic spatial extent r2 (Bohr^2): 59.5248
Zero-point vibrational energy (Hartree): 0.026841
Internal energy at 0 K (Hartree): -77.308427
Internal energy at 298.15 K (Hartree): -77.305527
Enthalpy at 298.15 K (Hartree): -77.304583
Free energy at 298.15 K (Hartree): -77.327429
Heat capacity at 298.15 K (cal/mol K): 8.574
Atomization energy at 0 K (kcal/mol): -385.501996533
Atomization energy at 298.15 K (kcal/mol): -387.237686427
Atomization enthalpy at 298.15 K (kcal/mol): -389.016046933
Atomization free energy at 298.15 K (kcal/mol): -365.800723969