Molecule SMILES: C(COCC#CCO)O
Rotational constants A, B, C (GHz): 4.32164, 0.4774, 0.45607
Dipole moment mu (Debye): 1.2853
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 2374.9102
Zero-point vibrational energy (Hartree): 0.156438
Internal energy at 0 K (Hartree): -460.103172
Internal energy at 298.15 K (Hartree): -460.09227
Enthalpy at 298.15 K (Hartree): -460.091326
Free energy at 298.15 K (Hartree): -460.141776
Heat capacity at 298.15 K (cal/mol K): 36.635
Atomization energy at 0 K (kcal/mol): -1773.386242157
Atomization energy at 298.15 K (kcal/mol): -1783.431406229
Atomization enthalpy at 298.15 K (kcal/mol): -1794.100314247
Atomization free energy at 298.15 K (kcal/mol): -1647.843654072