Molecule SMILES: CC(CO)C#CCO
Rotational constants A, B, C (GHz): 4.84328, 0.74739, 0.67817
Dipole moment mu (Debye): 1.1205
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1635.1935
Zero-point vibrational energy (Hartree): 0.151211
Internal energy at 0 K (Hartree): -384.901244
Internal energy at 298.15 K (Hartree): -384.891033
Enthalpy at 298.15 K (Hartree): -384.890089
Free energy at 298.15 K (Hartree): -384.938147
Heat capacity at 298.15 K (cal/mol K): 34.605
Atomization energy at 0 K (kcal/mol): -1687.1985085161
Atomization energy at 298.15 K (kcal/mol): -1696.788728563
Atomization enthalpy at 298.15 K (kcal/mol): -1706.865268085
Atomization free energy at 298.15 K (kcal/mol): -1569.971669699