Molecule SMILES: CCCOCC(=O)C#C
Rotational constants A, B, C (GHz): 5.99997, 0.56311, 0.52147
Dipole moment mu (Debye): 3.5791
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): -0.0569
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 2089.5642
Zero-point vibrational energy (Hartree): 0.15477
Internal energy at 0 K (Hartree): -422.993573
Internal energy at 298.15 K (Hartree): -422.982855
Enthalpy at 298.15 K (Hartree): -422.98191
Free energy at 298.15 K (Hartree): -423.030852
Heat capacity at 298.15 K (cal/mol K): 36.514
Atomization energy at 0 K (kcal/mol): -1841.2877360291
Atomization energy at 298.15 K (kcal/mol): -1851.448989266
Atomization enthalpy at 298.15 K (kcal/mol): -1862.1172697751
Atomization free energy at 298.15 K (kcal/mol): -1715.169722191