Molecule SMILES: C(C#CCOC=O)O
Rotational constants A, B, C (GHz): 5.65655, 0.7054, 0.66237
Dipole moment mu (Debye): 4.5582
Isotropic polarizability alpha (Bohr^3): 64.37
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1608.6636
Zero-point vibrational energy (Hartree): 0.104216
Internal energy at 0 K (Hartree): -419.648366
Internal energy at 298.15 K (Hartree): -419.639165
Enthalpy at 298.15 K (Hartree): -419.638221
Free energy at 298.15 K (Hartree): -419.684765
Heat capacity at 298.15 K (cal/mol K): 29.519
Atomization energy at 0 K (kcal/mol): -1392.5246746791
Atomization energy at 298.15 K (kcal/mol): -1399.1938403311
Atomization enthalpy at 298.15 K (kcal/mol): -1406.898395833
Atomization free energy at 298.15 K (kcal/mol): -1301.467471198