Molecule SMILES: OCC1COC1C#C
Rotational constants A, B, C (GHz): 2.99927, 1.63537, 1.16261
Dipole moment mu (Debye): 2.2127
Isotropic polarizability alpha (Bohr^3): 66.44
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1012.0212
Zero-point vibrational energy (Hartree): 0.128782
Internal energy at 0 K (Hartree): -383.670615
Internal energy at 298.15 K (Hartree): -383.662186
Enthalpy at 298.15 K (Hartree): -383.661241
Free energy at 298.15 K (Hartree): -383.704175
Heat capacity at 298.15 K (cal/mol K): 29.914
Atomization energy at 0 K (kcal/mol): -1542.819355269
Atomization energy at 298.15 K (kcal/mol): -1551.750690866
Atomization enthalpy at 298.15 K (kcal/mol): -1560.640610869
Atomization free energy at 298.15 K (kcal/mol): -1436.865715637