Molecule SMILES: C#CCOCC1CCO1
Rotational constants A, B, C (GHz): 4.79437, 0.71213, 0.64831
Dipole moment mu (Debye): 1.3653
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1707.5511
Zero-point vibrational energy (Hartree): 0.15719
Internal energy at 0 K (Hartree): -422.952371
Internal energy at 298.15 K (Hartree): -422.942771
Enthalpy at 298.15 K (Hartree): -422.941827
Free energy at 298.15 K (Hartree): -422.988629
Heat capacity at 298.15 K (cal/mol K): 33.653
Atomization energy at 0 K (kcal/mol): -1815.4331102111
Atomization energy at 298.15 K (kcal/mol): -1826.29591851
Atomization enthalpy at 298.15 K (kcal/mol): -1836.964826528
Atomization free energy at 298.15 K (kcal/mol): -1688.674409684