Molecule SMILES: C#CC12COC3CN1C23
Rotational constants A, B, C (GHz): 3.70631, 1.49941, 1.26081
Dipole moment mu (Debye): 0.6254
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 989.0086
Zero-point vibrational energy (Hartree): 0.124886
Internal energy at 0 K (Hartree): -400.65829
Internal energy at 298.15 K (Hartree): -400.651275
Enthalpy at 298.15 K (Hartree): -400.65033
Free energy at 298.15 K (Hartree): -400.689471
Heat capacity at 298.15 K (cal/mol K): 28.279
Atomization energy at 0 K (kcal/mol): -1619.3089373151
Atomization energy at 298.15 K (kcal/mol): -1629.128198147
Atomization enthalpy at 298.15 K (kcal/mol): -1638.017490641
Atomization free energy at 298.15 K (kcal/mol): -1509.3687330061