Molecule SMILES: CCC#CCC(=O)C=O
Rotational constants A, B, C (GHz): 4.90265, 0.60553, 0.55265
Dipole moment mu (Debye): 1.0801
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0985
HOMO-LUMO gap (Hartree): 0.1477
Electronic spatial extent r2 (Bohr^2): 1962.6131
Zero-point vibrational energy (Hartree): 0.13166
Internal energy at 0 K (Hartree): -421.821322
Internal energy at 298.15 K (Hartree): -421.810858
Enthalpy at 298.15 K (Hartree): -421.809914
Free energy at 298.15 K (Hartree): -421.860588
Heat capacity at 298.15 K (cal/mol K): 34.637
Atomization energy at 0 K (kcal/mol): -1733.5413031841
Atomization energy at 298.15 K (kcal/mol): -1742.0848382191
Atomization enthalpy at 298.15 K (kcal/mol): -1751.567754227
Atomization free energy at 298.15 K (kcal/mol): -1622.0411115011