Molecule SMILES: C#CCC1C2OCOC12
Rotational constants A, B, C (GHz): 3.85968, 1.05447, 1.0078
Dipole moment mu (Debye): 1.4478
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0568
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1218.0408
Zero-point vibrational energy (Hartree): 0.135285
Internal energy at 0 K (Hartree): -421.759614
Internal energy at 298.15 K (Hartree): -421.751476
Enthalpy at 298.15 K (Hartree): -421.750532
Free energy at 298.15 K (Hartree): -421.793212
Heat capacity at 298.15 K (cal/mol K): 30.389
Atomization energy at 0 K (kcal/mol): -1694.8189778121
Atomization energy at 298.15 K (kcal/mol): -1704.8220987811
Atomization enthalpy at 298.15 K (kcal/mol): -1714.3050147891
Atomization free energy at 298.15 K (kcal/mol): -1579.762065117