Molecule SMILES: CC#CC(=O)NCCO
Rotational constants A, B, C (GHz): 3.01993, 0.69319, 0.58151
Dipole moment mu (Debye): 3.9314
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1900.4906
Zero-point vibrational energy (Hartree): 0.145297
Internal energy at 0 K (Hartree): -439.087
Internal energy at 298.15 K (Hartree): -439.076098
Enthalpy at 298.15 K (Hartree): -439.075154
Free energy at 298.15 K (Hartree): -439.126623
Heat capacity at 298.15 K (cal/mol K): 36.193
Atomization energy at 0 K (kcal/mol): -1751.309848028
Atomization energy at 298.15 K (kcal/mol): -1760.466459356
Atomization enthalpy at 298.15 K (kcal/mol): -1770.542371369
Atomization free energy at 298.15 K (kcal/mol): -1633.040089253