Molecule SMILES: COC(=O)C#CCO
Rotational constants A, B, C (GHz): 7.55282, 0.76052, 0.69699
Dipole moment mu (Debye): 3.4632
Isotropic polarizability alpha (Bohr^3): 66.38
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1546.6848
Zero-point vibrational energy (Hartree): 0.104374
Internal energy at 0 K (Hartree): -419.660168
Internal energy at 298.15 K (Hartree): -419.650855
Enthalpy at 298.15 K (Hartree): -419.649911
Free energy at 298.15 K (Hartree): -419.695788
Heat capacity at 298.15 K (cal/mol K): 29.999
Atomization energy at 0 K (kcal/mol): -1399.9305358971
Atomization energy at 298.15 K (kcal/mol): -1406.529420541
Atomization enthalpy at 298.15 K (kcal/mol): -1414.233976043
Atomization free energy at 298.15 K (kcal/mol): -1308.384502905