Molecule SMILES: C#CCOC1CCCC1
Rotational constants A, B, C (GHz): 3.89373, 0.8014, 0.77486
Dipole moment mu (Debye): 1.2631
Isotropic polarizability alpha (Bohr^3): 85.16
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 1568.8576
Zero-point vibrational energy (Hartree): 0.181959
Internal energy at 0 K (Hartree): -387.059416
Internal energy at 298.15 K (Hartree): -387.049989
Enthalpy at 298.15 K (Hartree): -387.049045
Free energy at 298.15 K (Hartree): -387.095136
Heat capacity at 298.15 K (cal/mol K): 34.661
Atomization energy at 0 K (kcal/mol): -2018.938043965
Atomization energy at 298.15 K (kcal/mol): -2031.687144318
Atomization enthalpy at 298.15 K (kcal/mol): -2043.542044346
Atomization free energy at 298.15 K (kcal/mol): -1878.726805496