Molecule SMILES: C#CC1OC2C3NC3C12
Rotational constants A, B, C (GHz): 3.11281, 1.63071, 1.35364
Dipole moment mu (Debye): 3.2312
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 961.7269
Zero-point vibrational energy (Hartree): 0.124049
Internal energy at 0 K (Hartree): -400.618885
Internal energy at 298.15 K (Hartree): -400.611703
Enthalpy at 298.15 K (Hartree): -400.610759
Free energy at 298.15 K (Hartree): -400.650376
Heat capacity at 298.15 K (cal/mol K): 28.702
Atomization energy at 0 K (kcal/mol): -1594.58194517
Atomization energy at 298.15 K (kcal/mol): -1604.296411999
Atomization enthalpy at 298.15 K (kcal/mol): -1613.186332002
Atomization free energy at 298.15 K (kcal/mol): -1484.836268651