Molecule SMILES: CC1OCC1NCC#N
Rotational constants A, B, C (GHz): 3.75082, 0.78851, 0.69769
Dipole moment mu (Debye): 2.8214
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1589.1838
Zero-point vibrational energy (Hartree): 0.158683
Internal energy at 0 K (Hartree): -419.185236
Internal energy at 298.15 K (Hartree): -419.175622
Enthalpy at 298.15 K (Hartree): -419.174678
Free energy at 298.15 K (Hartree): -419.221458
Heat capacity at 298.15 K (cal/mol K): 33.524
Atomization energy at 0 K (kcal/mol): -1800.682883657
Atomization energy at 298.15 K (kcal/mol): -1811.536279321
Atomization enthalpy at 298.15 K (kcal/mol): -1822.205187339
Atomization free energy at 298.15 K (kcal/mol): -1673.5414026401