Molecule SMILES: CCC#CC
Rotational constants A, B, C (GHz): 20.50649, 2.07478, 1.95249
Dipole moment mu (Debye): 0.078
Isotropic polarizability alpha (Bohr^3): 53.93
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 652.4812
Zero-point vibrational energy (Hartree): 0.112761
Internal energy at 0 K (Hartree): -195.196751
Internal energy at 298.15 K (Hartree): -195.18988
Enthalpy at 298.15 K (Hartree): -195.188936
Free energy at 298.15 K (Hartree): -195.228146
Heat capacity at 298.15 K (cal/mol K): 22.115
Atomization energy at 0 K (kcal/mol): -1230.361288863
Atomization energy at 298.15 K (kcal/mol): -1237.603997741
Atomization enthalpy at 298.15 K (kcal/mol): -1244.717439765
Atomization free energy at 298.15 K (kcal/mol): -1150.942494805