Molecule SMILES: CCOCCC(O)C#C
Rotational constants A, B, C (GHz): 4.8216, 0.55193, 0.51166
Dipole moment mu (Debye): 0.5198
Isotropic polarizability alpha (Bohr^3): 83
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 2157.5275
Zero-point vibrational energy (Hartree): 0.178522
Internal energy at 0 K (Hartree): -424.180454
Internal energy at 298.15 K (Hartree): -424.169221
Enthalpy at 298.15 K (Hartree): -424.168276
Free energy at 298.15 K (Hartree): -424.217974
Heat capacity at 298.15 K (cal/mol K): 39.174
Atomization energy at 0 K (kcal/mol): -1958.2146255441
Atomization energy at 298.15 K (kcal/mol): -1969.829817134
Atomization enthalpy at 298.15 K (kcal/mol): -1981.684089653
Atomization free energy at 298.15 K (kcal/mol): -1818.8768796031