Molecule SMILES: COCCC(O)CC#C
Rotational constants A, B, C (GHz): 6.27555, 0.5478, 0.52384
Dipole moment mu (Debye): 0.8422
Isotropic polarizability alpha (Bohr^3): 82.59
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0462
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 2101.7106
Zero-point vibrational energy (Hartree): 0.178458
Internal energy at 0 K (Hartree): -424.17787
Internal energy at 298.15 K (Hartree): -424.16664
Enthalpy at 298.15 K (Hartree): -424.165696
Free energy at 298.15 K (Hartree): -424.215218
Heat capacity at 298.15 K (cal/mol K): 39.183
Atomization energy at 0 K (kcal/mol): -1956.593142288
Atomization energy at 298.15 K (kcal/mol): -1968.210216405
Atomization enthalpy at 298.15 K (kcal/mol): -1980.0651164331
Atomization free energy at 298.15 K (kcal/mol): -1817.147464799