Molecule SMILES: CC(O)C#CC#CCO
Rotational constants A, B, C (GHz): 6.39791, 0.43269, 0.41865
Dipole moment mu (Debye): 1.595
Isotropic polarizability alpha (Bohr^3): 94.06
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 2541.3504
Zero-point vibrational energy (Hartree): 0.132968
Internal energy at 0 K (Hartree): -421.767312
Internal energy at 298.15 K (Hartree): -421.756622
Enthalpy at 298.15 K (Hartree): -421.755677
Free energy at 298.15 K (Hartree): -421.805266
Heat capacity at 298.15 K (cal/mol K): 36.478
Atomization energy at 0 K (kcal/mol): -1699.6495420941
Atomization energy at 298.15 K (kcal/mol): -1708.051260095
Atomization enthalpy at 298.15 K (kcal/mol): -1717.533548594
Atomization free energy at 298.15 K (kcal/mol): -1587.326058603