Molecule SMILES: COCCC#C
Rotational constants A, B, C (GHz): 17.75615, 1.40782, 1.33715
Dipole moment mu (Debye): 1.0683
Isotropic polarizability alpha (Bohr^3): 56.07
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0547
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 867.686
Zero-point vibrational energy (Hartree): 0.117433
Internal energy at 0 K (Hartree): -270.387395
Internal energy at 298.15 K (Hartree): -270.379973
Enthalpy at 298.15 K (Hartree): -270.379028
Free energy at 298.15 K (Hartree): -270.418719
Heat capacity at 298.15 K (cal/mol K): 25.054
Atomization energy at 0 K (kcal/mol): -1309.468210948
Atomization energy at 298.15 K (kcal/mol): -1317.253715111
Atomization enthalpy at 298.15 K (kcal/mol): -1324.958898122
Atomization free energy at 298.15 K (kcal/mol): -1220.621721674