Molecule SMILES: CCOC(C=O)C#CC
Rotational constants A, B, C (GHz): 2.15195, 0.8548, 0.63799
Dipole moment mu (Debye): 1.9618
Isotropic polarizability alpha (Bohr^3): 84.13
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1789.2969
Zero-point vibrational energy (Hartree): 0.154159
Internal energy at 0 K (Hartree): -422.998611
Internal energy at 298.15 K (Hartree): -422.987262
Enthalpy at 298.15 K (Hartree): -422.986318
Free energy at 298.15 K (Hartree): -423.038613
Heat capacity at 298.15 K (cal/mol K): 37.121
Atomization energy at 0 K (kcal/mol): -1844.449126371
Atomization energy at 298.15 K (kcal/mol): -1854.214421429
Atomization enthalpy at 298.15 K (kcal/mol): -1864.883329447
Atomization free energy at 298.15 K (kcal/mol): -1720.03981954