Molecule SMILES: COC1CNC1(C)C#N
Rotational constants A, B, C (GHz): 2.68432, 1.13858, 1.09049
Dipole moment mu (Debye): 3.3983
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1238.6551
Zero-point vibrational energy (Hartree): 0.158045
Internal energy at 0 K (Hartree): -419.186748
Internal energy at 298.15 K (Hartree): -419.177087
Enthalpy at 298.15 K (Hartree): -419.176143
Free energy at 298.15 K (Hartree): -419.221368
Heat capacity at 298.15 K (cal/mol K): 34.712
Atomization energy at 0 K (kcal/mol): -1801.6316772651
Atomization energy at 298.15 K (kcal/mol): -1812.455580006
Atomization enthalpy at 298.15 K (kcal/mol): -1823.124488024
Atomization free energy at 298.15 K (kcal/mol): -1673.48492683