Molecule SMILES: CCC(O)C#CCO
Rotational constants A, B, C (GHz): 5.65963, 0.72063, 0.67436
Dipole moment mu (Debye): 1.5135
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1674.5391
Zero-point vibrational energy (Hartree): 0.151063
Internal energy at 0 K (Hartree): -384.903096
Internal energy at 298.15 K (Hartree): -384.892959
Enthalpy at 298.15 K (Hartree): -384.892015
Free energy at 298.15 K (Hartree): -384.939485
Heat capacity at 298.15 K (cal/mol K): 34.631
Atomization energy at 0 K (kcal/mol): -1688.3606551841
Atomization energy at 298.15 K (kcal/mol): -1697.997310897
Atomization enthalpy at 298.15 K (kcal/mol): -1708.073850419
Atomization free energy at 298.15 K (kcal/mol): -1570.811276741