Molecule SMILES: C#CCOC(=O)CC=O
Rotational constants A, B, C (GHz): 4.72526, 0.66388, 0.60558
Dipole moment mu (Debye): 2.6776
Isotropic polarizability alpha (Bohr^3): 70.34
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1739.7353
Zero-point vibrational energy (Hartree): 0.108134
Internal energy at 0 K (Hartree): -457.7614
Internal energy at 298.15 K (Hartree): -457.751665
Enthalpy at 298.15 K (Hartree): -457.750721
Free energy at 298.15 K (Hartree): -457.798448
Heat capacity at 298.15 K (cal/mol K): 32.579
Atomization energy at 0 K (kcal/mol): -1559.606476037
Atomization energy at 298.15 K (kcal/mol): -1566.829732136
Atomization enthalpy at 298.15 K (kcal/mol): -1575.126656134
Atomization free energy at 298.15 K (kcal/mol): -1459.8294074921