Molecule SMILES: C#CCOCC1CCC1
Rotational constants A, B, C (GHz): 5.56151, 0.61636, 0.57617
Dipole moment mu (Debye): 1.1591
Isotropic polarizability alpha (Bohr^3): 86.5
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1934.5736
Zero-point vibrational energy (Hartree): 0.180596
Internal energy at 0 K (Hartree): -387.029818
Internal energy at 298.15 K (Hartree): -387.019948
Enthalpy at 298.15 K (Hartree): -387.019004
Free energy at 298.15 K (Hartree): -387.065893
Heat capacity at 298.15 K (cal/mol K): 35.504
Atomization energy at 0 K (kcal/mol): -2000.365032583
Atomization energy at 298.15 K (kcal/mol): -2012.836146449
Atomization enthalpy at 298.15 K (kcal/mol): -2024.691046477
Atomization free energy at 298.15 K (kcal/mol): -1860.376559809