Molecule SMILES: C#CC1=CCOCC1=O
Rotational constants A, B, C (GHz): 3.0027, 1.38972, 0.97496
Dipole moment mu (Debye): 3.1922
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0679
HOMO-LUMO gap (Hartree): 0.1752
Electronic spatial extent r2 (Bohr^2): 1146.3513
Zero-point vibrational energy (Hartree): 0.111616
Internal energy at 0 K (Hartree): -420.612051
Internal energy at 298.15 K (Hartree): -420.604007
Enthalpy at 298.15 K (Hartree): -420.603063
Free energy at 298.15 K (Hartree): -420.644823
Heat capacity at 298.15 K (cal/mol K): 29.916
Atomization energy at 0 K (kcal/mol): -1602.5644871591
Atomization energy at 298.15 K (kcal/mol): -1610.849488486
Atomization enthalpy at 298.15 K (kcal/mol): -1619.146412484
Atomization free energy at 298.15 K (kcal/mol): -1500.360213802