Molecule SMILES: C#CC1OC2=NCCC12
Rotational constants A, B, C (GHz): 3.16673, 1.40396, 1.20201
Dipole moment mu (Debye): 3.6481
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1053.0219
Zero-point vibrational energy (Hartree): 0.124804
Internal energy at 0 K (Hartree): -400.68624
Internal energy at 298.15 K (Hartree): -400.678777
Enthalpy at 298.15 K (Hartree): -400.677833
Free energy at 298.15 K (Hartree): -400.718284
Heat capacity at 298.15 K (cal/mol K): 28.906
Atomization energy at 0 K (kcal/mol): -1636.8478138651
Atomization energy at 298.15 K (kcal/mol): -1646.385950665
Atomization enthalpy at 298.15 K (kcal/mol): -1655.275870668
Atomization free energy at 298.15 K (kcal/mol): -1527.449149823