Molecule SMILES: C#CCCCOC1CC1
Rotational constants A, B, C (GHz): 7.62616, 0.50049, 0.49117
Dipole moment mu (Debye): 1.3768
Isotropic polarizability alpha (Bohr^3): 86.46
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0568
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 2232.9164
Zero-point vibrational energy (Hartree): 0.179796
Internal energy at 0 K (Hartree): -387.032322
Internal energy at 298.15 K (Hartree): -387.022058
Enthalpy at 298.15 K (Hartree): -387.021114
Free energy at 298.15 K (Hartree): -387.068928
Heat capacity at 298.15 K (cal/mol K): 36.783
Atomization energy at 0 K (kcal/mol): -2001.9363151191
Atomization energy at 298.15 K (kcal/mol): -2014.1601904391
Atomization enthalpy at 298.15 K (kcal/mol): -2026.015090467
Atomization free energy at 298.15 K (kcal/mol): -1862.2810496241