Molecule SMILES: CCCOC(C=O)C#C
Rotational constants A, B, C (GHz): 2.66528, 0.80365, 0.64353
Dipole moment mu (Debye): 1.7385
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1745.1575
Zero-point vibrational energy (Hartree): 0.154216
Internal energy at 0 K (Hartree): -422.985425
Internal energy at 298.15 K (Hartree): -422.974559
Enthalpy at 298.15 K (Hartree): -422.973615
Free energy at 298.15 K (Hartree): -423.023174
Heat capacity at 298.15 K (cal/mol K): 36.939
Atomization energy at 0 K (kcal/mol): -1836.1747926971
Atomization energy at 298.15 K (kcal/mol): -1846.243174602
Atomization enthalpy at 298.15 K (kcal/mol): -1856.91208262
Atomization free energy at 298.15 K (kcal/mol): -1710.351708089