Molecule SMILES: C#CCOCC(=O)C=O
Rotational constants A, B, C (GHz): 5.11275, 0.65669, 0.58618
Dipole moment mu (Debye): 1.6567
Isotropic polarizability alpha (Bohr^3): 70.1
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.1015
HOMO-LUMO gap (Hartree): 0.1565
Electronic spatial extent r2 (Bohr^2): 1763.0197
Zero-point vibrational energy (Hartree): 0.107205
Internal energy at 0 K (Hartree): -457.717712
Internal energy at 298.15 K (Hartree): -457.707847
Enthalpy at 298.15 K (Hartree): -457.706902
Free energy at 298.15 K (Hartree): -457.754123
Heat capacity at 298.15 K (cal/mol K): 32.913
Atomization energy at 0 K (kcal/mol): -1532.1918628451
Atomization energy at 298.15 K (kcal/mol): -1539.333542774
Atomization enthalpy at 298.15 K (kcal/mol): -1547.629839263
Atomization free energy at 298.15 K (kcal/mol): -1432.015071067