Molecule SMILES: CCCC#C
Rotational constants A, B, C (GHz): 23.52902, 2.22059, 2.10822
Dipole moment mu (Debye): 0.7752
Isotropic polarizability alpha (Bohr^3): 51.47
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 593.0141
Zero-point vibrational energy (Hartree): 0.112736
Internal energy at 0 K (Hartree): -195.186228
Internal energy at 298.15 K (Hartree): -195.179881
Enthalpy at 298.15 K (Hartree): -195.178937
Free energy at 298.15 K (Hartree): -195.215412
Heat capacity at 298.15 K (cal/mol K): 22.023
Atomization energy at 0 K (kcal/mol): -1223.758011656
Atomization energy at 298.15 K (kcal/mol): -1231.32953525
Atomization enthalpy at 298.15 K (kcal/mol): -1238.442977274
Atomization free energy at 298.15 K (kcal/mol): -1142.951795199