Molecule SMILES: C#CC1=CC(=O)OCC1
Rotational constants A, B, C (GHz): 3.40413, 1.17753, 0.8962
Dipole moment mu (Debye): 4.8982
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0726
HOMO-LUMO gap (Hartree): 0.1875
Electronic spatial extent r2 (Bohr^2): 1221.1864
Zero-point vibrational energy (Hartree): 0.112706
Internal energy at 0 K (Hartree): -420.642537
Internal energy at 298.15 K (Hartree): -420.634677
Enthalpy at 298.15 K (Hartree): -420.633733
Free energy at 298.15 K (Hartree): -420.675122
Heat capacity at 298.15 K (cal/mol K): 29.454
Atomization energy at 0 K (kcal/mol): -1621.6947265331
Atomization energy at 298.15 K (kcal/mol): -1630.095189516
Atomization enthalpy at 298.15 K (kcal/mol): -1638.392113514
Atomization free energy at 298.15 K (kcal/mol): -1519.373108993