Molecule SMILES: OCC1OC1C#CC#C
Rotational constants A, B, C (GHz): 3.61146, 0.71482, 0.62979
Dipole moment mu (Debye): 1.4863
Isotropic polarizability alpha (Bohr^3): 85.52
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1695.9935
Zero-point vibrational energy (Hartree): 0.109679
Internal energy at 0 K (Hartree): -420.537871
Internal energy at 298.15 K (Hartree): -420.528611
Enthalpy at 298.15 K (Hartree): -420.527666
Free energy at 298.15 K (Hartree): -420.572864
Heat capacity at 298.15 K (cal/mol K): 33.001
Atomization energy at 0 K (kcal/mol): -1556.0158695391
Atomization energy at 298.15 K (kcal/mol): -1563.537819922
Atomization enthalpy at 298.15 K (kcal/mol): -1571.834116411
Atomization free energy at 298.15 K (kcal/mol): -1455.205293671