Molecule SMILES: C1COC(=N1)C#CCO
Rotational constants A, B, C (GHz): 6.1855, 0.64545, 0.59425
Dipole moment mu (Debye): 1.9525
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1814.9972
Zero-point vibrational energy (Hartree): 0.124201
Internal energy at 0 K (Hartree): -437.859779
Internal energy at 298.15 K (Hartree): -437.850682
Enthalpy at 298.15 K (Hartree): -437.849738
Free energy at 298.15 K (Hartree): -437.896068
Heat capacity at 298.15 K (cal/mol K): 30.703
Atomization energy at 0 K (kcal/mol): -1609.069245453
Atomization energy at 298.15 K (kcal/mol): -1617.581405038
Atomization enthalpy at 298.15 K (kcal/mol): -1626.471325041
Atomization free energy at 298.15 K (kcal/mol): -1502.0783334441