Molecule SMILES: COC1CNC(=O)C1C
Rotational constants A, B, C (GHz): 2.58113, 1.34293, 1.02385
Dipole moment mu (Debye): 4.6071
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1225.0677
Zero-point vibrational energy (Hartree): 0.17087
Internal energy at 0 K (Hartree): -440.325955
Internal energy at 298.15 K (Hartree): -440.316493
Enthalpy at 298.15 K (Hartree): -440.315549
Free energy at 298.15 K (Hartree): -440.360476
Heat capacity at 298.15 K (cal/mol K): 34.349
Atomization energy at 0 K (kcal/mol): -1900.9136412091
Atomization energy at 298.15 K (kcal/mol): -1912.750970985
Atomization enthalpy at 298.15 K (kcal/mol): -1924.012875008
Atomization free energy at 298.15 K (kcal/mol): -1766.071369744