Molecule SMILES: OCCCC(CO)C#C
Rotational constants A, B, C (GHz): 3.04607, 0.65791, 0.55779
Dipole moment mu (Debye): 2.825
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0453
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1944.8119
Zero-point vibrational energy (Hartree): 0.179607
Internal energy at 0 K (Hartree): -424.182224
Internal energy at 298.15 K (Hartree): -424.171102
Enthalpy at 298.15 K (Hartree): -424.170158
Free energy at 298.15 K (Hartree): -424.219464
Heat capacity at 298.15 K (cal/mol K): 39.258
Atomization energy at 0 K (kcal/mol): -1959.3253164741
Atomization energy at 298.15 K (kcal/mol): -1971.0101615631
Atomization enthalpy at 298.15 K (kcal/mol): -1982.865061591
Atomization free energy at 298.15 K (kcal/mol): -1819.8118680131