Molecule SMILES: C#CCC1COCCO1
Rotational constants A, B, C (GHz): 3.96853, 0.97587, 0.8298
Dipole moment mu (Debye): 0.5669
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1378.3355
Zero-point vibrational energy (Hartree): 0.158993
Internal energy at 0 K (Hartree): -422.98725
Internal energy at 298.15 K (Hartree): -422.978586
Enthalpy at 298.15 K (Hartree): -422.977642
Free energy at 298.15 K (Hartree): -423.020895
Heat capacity at 298.15 K (cal/mol K): 32.763
Atomization energy at 0 K (kcal/mol): -1837.3199966221
Atomization energy at 298.15 K (kcal/mol): -1848.7701533451
Atomization enthalpy at 298.15 K (kcal/mol): -1859.439061363
Atomization free energy at 298.15 K (kcal/mol): -1708.9216150781