Molecule SMILES: C#CCOC1CCCO1
Rotational constants A, B, C (GHz): 4.3665, 0.81775, 0.78662
Dipole moment mu (Debye): 1.0817
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 1506.7133
Zero-point vibrational energy (Hartree): 0.158626
Internal energy at 0 K (Hartree): -422.992596
Internal energy at 298.15 K (Hartree): -422.983518
Enthalpy at 298.15 K (Hartree): -422.982574
Free energy at 298.15 K (Hartree): -423.027751
Heat capacity at 298.15 K (cal/mol K): 32.836
Atomization energy at 0 K (kcal/mol): -1840.6746597361
Atomization energy at 298.15 K (kcal/mol): -1851.865027733
Atomization enthalpy at 298.15 K (kcal/mol): -1862.533935751
Atomization free energy at 298.15 K (kcal/mol): -1713.2238167821