Molecule SMILES: CC(O)C#CCCO
Rotational constants A, B, C (GHz): 6.36195, 0.6473, 0.6093
Dipole moment mu (Debye): 0.8631
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1807.4217
Zero-point vibrational energy (Hartree): 0.150994
Internal energy at 0 K (Hartree): -384.905817
Internal energy at 298.15 K (Hartree): -384.895623
Enthalpy at 298.15 K (Hartree): -384.894678
Free energy at 298.15 K (Hartree): -384.942643
Heat capacity at 298.15 K (cal/mol K): 34.701
Atomization energy at 0 K (kcal/mol): -1690.0681071731
Atomization energy at 298.15 K (kcal/mol): -1699.668994873
Atomization enthalpy at 298.15 K (kcal/mol): -1709.744906886
Atomization free energy at 298.15 K (kcal/mol): -1572.792950163