Molecule SMILES: CC(CCC#C)OC=O
Rotational constants A, B, C (GHz): 2.71075, 0.77108, 0.62497
Dipole moment mu (Debye): 3.8315
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1743.2662
Zero-point vibrational energy (Hartree): 0.155426
Internal energy at 0 K (Hartree): -423.023568
Internal energy at 298.15 K (Hartree): -423.013085
Enthalpy at 298.15 K (Hartree): -423.012141
Free energy at 298.15 K (Hartree): -423.060421
Heat capacity at 298.15 K (cal/mol K): 36.484
Atomization energy at 0 K (kcal/mol): -1860.1098684841
Atomization energy at 298.15 K (kcal/mol): -1870.4185863361
Atomization enthalpy at 298.15 K (kcal/mol): -1881.087494354
Atomization free energy at 298.15 K (kcal/mol): -1733.7245358121