Molecule SMILES: CC(C)C(=O)OCC#C
Rotational constants A, B, C (GHz): 3.23328, 0.90408, 0.82403
Dipole moment mu (Debye): 1.5751
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1479.0995
Zero-point vibrational energy (Hartree): 0.155534
Internal energy at 0 K (Hartree): -423.030587
Internal energy at 298.15 K (Hartree): -423.020038
Enthalpy at 298.15 K (Hartree): -423.019094
Free energy at 298.15 K (Hartree): -423.068014
Heat capacity at 298.15 K (cal/mol K): 36.846
Atomization energy at 0 K (kcal/mol): -1864.5143541551
Atomization energy at 298.15 K (kcal/mol): -1874.781656413
Atomization enthalpy at 298.15 K (kcal/mol): -1885.4505644311
Atomization free energy at 298.15 K (kcal/mol): -1738.489211649