Molecule SMILES: CCCC(O)CCC#C
Rotational constants A, B, C (GHz): 5.08587, 0.53993, 0.50703
Dipole moment mu (Debye): 1.4044
Isotropic polarizability alpha (Bohr^3): 89.38
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 2209.8526
Zero-point vibrational energy (Hartree): 0.202435
Internal energy at 0 K (Hartree): -388.267265
Internal energy at 298.15 K (Hartree): -388.255889
Enthalpy at 298.15 K (Hartree): -388.254945
Free energy at 298.15 K (Hartree): -388.304575
Heat capacity at 298.15 K (cal/mol K): 40.871
Atomization energy at 0 K (kcal/mol): -2149.0225421921
Atomization energy at 298.15 K (kcal/mol): -2162.3257329921
Atomization enthalpy at 298.15 K (kcal/mol): -2175.36662503
Atomization free energy at 298.15 K (kcal/mol): -1996.438081261