Molecule SMILES: C#CCOC1COC1
Rotational constants A, B, C (GHz): 7.58427, 0.90471, 0.86728
Dipole moment mu (Debye): 2.0085
Isotropic polarizability alpha (Bohr^3): 67.5
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1294.4459
Zero-point vibrational energy (Hartree): 0.128289
Internal energy at 0 K (Hartree): -383.659954
Internal energy at 298.15 K (Hartree): -383.65161
Enthalpy at 298.15 K (Hartree): -383.650666
Free energy at 298.15 K (Hartree): -383.693924
Heat capacity at 298.15 K (cal/mol K): 28.951
Atomization energy at 0 K (kcal/mol): -1536.1294818201
Atomization energy at 298.15 K (kcal/mol): -1545.114155682
Atomization enthalpy at 298.15 K (kcal/mol): -1554.004703194
Atomization free energy at 298.15 K (kcal/mol): -1430.433120878