Molecule SMILES: COC1CC(N)(C1)C#N
Rotational constants A, B, C (GHz): 3.27826, 0.95747, 0.86765
Dipole moment mu (Debye): 2.4537
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1393.0981
Zero-point vibrational energy (Hartree): 0.158509
Internal energy at 0 K (Hartree): -419.193643
Internal energy at 298.15 K (Hartree): -419.184057
Enthalpy at 298.15 K (Hartree): -419.183113
Free energy at 298.15 K (Hartree): -419.22838
Heat capacity at 298.15 K (cal/mol K): 34.867
Atomization energy at 0 K (kcal/mol): -1805.95835182
Atomization energy at 298.15 K (kcal/mol): -1816.829317736
Atomization enthalpy at 298.15 K (kcal/mol): -1827.498225754
Atomization free energy at 298.15 K (kcal/mol): -1677.8850199381