Molecule SMILES: C#CCCOCC1CO1
Rotational constants A, B, C (GHz): 8.86702, 0.50321, 0.49377
Dipole moment mu (Debye): 2.3276
Isotropic polarizability alpha (Bohr^3): 79.63
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.0526
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 2167.7197
Zero-point vibrational energy (Hartree): 0.156112
Internal energy at 0 K (Hartree): -422.953958
Internal energy at 298.15 K (Hartree): -422.94395
Enthalpy at 298.15 K (Hartree): -422.943006
Free energy at 298.15 K (Hartree): -422.990458
Heat capacity at 298.15 K (cal/mol K): 34.786
Atomization energy at 0 K (kcal/mol): -1816.4289669941
Atomization energy at 298.15 K (kcal/mol): -1827.035751621
Atomization enthalpy at 298.15 K (kcal/mol): -1837.7046596391
Atomization free energy at 298.15 K (kcal/mol): -1689.822123645