Molecule SMILES: CC(CCO)C#C
Rotational constants A, B, C (GHz): 5.22876, 1.2906, 1.08646
Dipole moment mu (Debye): 1.8599
Isotropic polarizability alpha (Bohr^3): 66.44
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1065.1416
Zero-point vibrational energy (Hartree): 0.145855
Internal energy at 0 K (Hartree): -309.681686
Internal energy at 298.15 K (Hartree): -309.672878
Enthalpy at 298.15 K (Hartree): -309.671934
Free energy at 298.15 K (Hartree): -309.714956
Heat capacity at 298.15 K (cal/mol K): 31.099
Atomization energy at 0 K (kcal/mol): -1589.9477912051
Atomization energy at 298.15 K (kcal/mol): -1599.5298536351
Atomization enthalpy at 298.15 K (kcal/mol): -1609.014024661
Atomization free energy at 298.15 K (kcal/mol): -1479.824354268