Molecule SMILES: OCCC(O)CCC#C
Rotational constants A, B, C (GHz): 5.20095, 0.53754, 0.50435
Dipole moment mu (Debye): 1.0959
Isotropic polarizability alpha (Bohr^3): 81.97
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 2135.0623
Zero-point vibrational energy (Hartree): 0.179032
Internal energy at 0 K (Hartree): -424.187261
Internal energy at 298.15 K (Hartree): -424.176095
Enthalpy at 298.15 K (Hartree): -424.175151
Free energy at 298.15 K (Hartree): -424.224453
Heat capacity at 298.15 K (cal/mol K): 39.588
Atomization energy at 0 K (kcal/mol): -1962.486079307
Atomization energy at 298.15 K (kcal/mol): -1974.143314
Atomization enthalpy at 298.15 K (kcal/mol): -1985.998214028
Atomization free energy at 298.15 K (kcal/mol): -1822.942510414