Molecule SMILES: COC1CNC(C1)C#N
Rotational constants A, B, C (GHz): 4.30733, 0.90743, 0.82939
Dipole moment mu (Debye): 4.8942
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1405.6031
Zero-point vibrational energy (Hartree): 0.160237
Internal energy at 0 K (Hartree): -419.207338
Internal energy at 298.15 K (Hartree): -419.198193
Enthalpy at 298.15 K (Hartree): -419.197249
Free energy at 298.15 K (Hartree): -419.24253
Heat capacity at 298.15 K (cal/mol K): 32.66
Atomization energy at 0 K (kcal/mol): -1814.552087575
Atomization energy at 298.15 K (kcal/mol): -1825.69978496
Atomization enthalpy at 298.15 K (kcal/mol): -1836.368692978
Atomization free energy at 298.15 K (kcal/mol): -1686.764272288