Molecule SMILES: CC1NC2C(OC12)C#N
Rotational constants A, B, C (GHz): 4.65207, 1.06325, 0.97485
Dipole moment mu (Debye): 4.8267
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1214.5156
Zero-point vibrational energy (Hartree): 0.13637
Internal energy at 0 K (Hartree): -417.969196
Internal energy at 298.15 K (Hartree): -417.961141
Enthalpy at 298.15 K (Hartree): -417.960197
Free energy at 298.15 K (Hartree): -418.002032
Heat capacity at 298.15 K (cal/mol K): 30.201
Atomization energy at 0 K (kcal/mol): -1665.4584592111
Atomization energy at 298.15 K (kcal/mol): -1675.513035918
Atomization enthalpy at 298.15 K (kcal/mol): -1684.995951926
Atomization free energy at 298.15 K (kcal/mol): -1549.563194492