Molecule SMILES: CCC1OCC11CN1C
Rotational constants A, B, C (GHz): 2.56559, 1.17687, 0.9844
Dipole moment mu (Debye): 1.796
Isotropic polarizability alpha (Bohr^3): 83.2
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1336.3512
Zero-point vibrational energy (Hartree): 0.19278
Internal energy at 0 K (Hartree): -404.300922
Internal energy at 298.15 K (Hartree): -404.291264
Enthalpy at 298.15 K (Hartree): -404.29032
Free energy at 298.15 K (Hartree): -404.3355
Heat capacity at 298.15 K (cal/mol K): 35.811
Atomization energy at 0 K (kcal/mol): -2021.5384412611
Atomization energy at 298.15 K (kcal/mol): -2035.0305122701
Atomization enthalpy at 298.15 K (kcal/mol): -2047.478408303
Atomization free energy at 298.15 K (kcal/mol): -1873.6169997091