Molecule SMILES: N#CCC1OCC2OC12
Rotational constants A, B, C (GHz): 4.22831, 1.07782, 0.94068
Dipole moment mu (Debye): 5.2483
Isotropic polarizability alpha (Bohr^3): 68.9
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1205.9962
Zero-point vibrational energy (Hartree): 0.124751
Internal energy at 0 K (Hartree): -437.879497
Internal energy at 298.15 K (Hartree): -437.871747
Enthalpy at 298.15 K (Hartree): -437.870803
Free energy at 298.15 K (Hartree): -437.912495
Heat capacity at 298.15 K (cal/mol K): 28.401
Atomization energy at 0 K (kcal/mol): -1621.4424679151
Atomization energy at 298.15 K (kcal/mol): -1630.799882123
Atomization enthalpy at 298.15 K (kcal/mol): -1639.6898021261
Atomization free energy at 298.15 K (kcal/mol): -1512.386423787