Molecule SMILES: CC(O)C#CCOC=O
Rotational constants A, B, C (GHz): 3.7922, 0.58022, 0.53414
Dipole moment mu (Debye): 4.7461
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 2021.1941
Zero-point vibrational energy (Hartree): 0.132466
Internal energy at 0 K (Hartree): -458.945212
Internal energy at 298.15 K (Hartree): -458.934772
Enthalpy at 298.15 K (Hartree): -458.933828
Free energy at 298.15 K (Hartree): -458.98335
Heat capacity at 298.15 K (cal/mol K): 34.983
Atomization energy at 0 K (kcal/mol): -1674.6075404311
Atomization energy at 298.15 K (kcal/mol): -1683.1655081731
Atomization enthalpy at 298.15 K (kcal/mol): -1692.6484241811
Atomization free energy at 298.15 K (kcal/mol): -1562.1434949241