Molecule SMILES: OCC1COC(O1)C#C
Rotational constants A, B, C (GHz): 3.66008, 1.0437, 0.92788
Dipole moment mu (Debye): 1.6372
Isotropic polarizability alpha (Bohr^3): 69.69
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1266.684
Zero-point vibrational energy (Hartree): 0.134938
Internal energy at 0 K (Hartree): -458.913837
Internal energy at 298.15 K (Hartree): -458.905067
Enthalpy at 298.15 K (Hartree): -458.904123
Free energy at 298.15 K (Hartree): -458.948203
Heat capacity at 298.15 K (cal/mol K): 31.959
Atomization energy at 0 K (kcal/mol): -1654.9194455561
Atomization energy at 298.15 K (kcal/mol): -1664.525353328
Atomization enthalpy at 298.15 K (kcal/mol): -1674.008269336
Atomization free energy at 298.15 K (kcal/mol): -1540.088436101