Molecule SMILES: CC#CC
Rotational constants A, B, C (GHz): 80.28766, 3.3688, 3.3688
Dipole moment mu (Debye): 0
Isotropic polarizability alpha (Bohr^3): 42.32
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 400.2236
Zero-point vibrational energy (Hartree): 0.083896
Internal energy at 0 K (Hartree): -155.908941
Internal energy at 298.15 K (Hartree): -155.90318
Enthalpy at 298.15 K (Hartree): -155.902236
Free energy at 298.15 K (Hartree): -155.937641
Heat capacity at 298.15 K (cal/mol K): 17.447
Atomization energy at 0 K (kcal/mol): -953.948594435
Atomization energy at 298.15 K (kcal/mol): -959.221552562
Atomization enthalpy at 298.15 K (kcal/mol): -964.55663408
Atomization free energy at 298.15 K (kcal/mol): -895.336743799