Molecule SMILES: C#CC1CC2OC=NC12
Rotational constants A, B, C (GHz): 3.21919, 1.455, 1.22446
Dipole moment mu (Debye): 1.791
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1023.7942
Zero-point vibrational energy (Hartree): 0.125184
Internal energy at 0 K (Hartree): -400.713415
Internal energy at 298.15 K (Hartree): -400.706019
Enthalpy at 298.15 K (Hartree): -400.705075
Free energy at 298.15 K (Hartree): -400.745796
Heat capacity at 298.15 K (cal/mol K): 28.413
Atomization energy at 0 K (kcal/mol): -1653.9003709401
Atomization energy at 298.15 K (kcal/mol): -1663.4805508431
Atomization enthalpy at 298.15 K (kcal/mol): -1672.370470846
Atomization free energy at 298.15 K (kcal/mol): -1544.713177431