Molecule SMILES: CCOC(=O)C#C
Rotational constants A, B, C (GHz): 6.44742, 1.49065, 1.22931
Dipole moment mu (Debye): 1.9938
Isotropic polarizability alpha (Bohr^3): 58.25
HOMO energy (Hartree): -0.2779
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 932.2865
Zero-point vibrational energy (Hartree): 0.099253
Internal energy at 0 K (Hartree): -344.449852
Internal energy at 298.15 K (Hartree): -344.442081
Enthalpy at 298.15 K (Hartree): -344.441137
Free energy at 298.15 K (Hartree): -344.482427
Heat capacity at 298.15 K (cal/mol K): 26.359
Atomization energy at 0 K (kcal/mol): -1308.4792567641
Atomization energy at 298.15 K (kcal/mol): -1315.157207542
Atomization enthalpy at 298.15 K (kcal/mol): -1322.269394548
Atomization free energy at 298.15 K (kcal/mol): -1224.405600944