Molecule SMILES: CCCOC(CO)C#C
Rotational constants A, B, C (GHz): 2.74949, 0.78319, 0.67319
Dipole moment mu (Debye): 2.3933
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1751.6838
Zero-point vibrational energy (Hartree): 0.178907
Internal energy at 0 K (Hartree): -424.176915
Internal energy at 298.15 K (Hartree): -424.165879
Enthalpy at 298.15 K (Hartree): -424.164935
Free energy at 298.15 K (Hartree): -424.214319
Heat capacity at 298.15 K (cal/mol K): 38.798
Atomization energy at 0 K (kcal/mol): -1955.9938711931
Atomization energy at 298.15 K (kcal/mol): -1967.7326820561
Atomization enthalpy at 298.15 K (kcal/mol): -1979.587582084
Atomization free energy at 298.15 K (kcal/mol): -1816.583334208