Molecule SMILES: COC1CNC(=O)C1
Rotational constants A, B, C (GHz): 4.59577, 1.35071, 1.20771
Dipole moment mu (Debye): 4.6836
Isotropic polarizability alpha (Bohr^3): 65.33
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1027.0657
Zero-point vibrational energy (Hartree): 0.142882
Internal energy at 0 K (Hartree): -401.035107
Internal energy at 298.15 K (Hartree): -401.027177
Enthalpy at 298.15 K (Hartree): -401.026232
Free energy at 298.15 K (Hartree): -401.067836
Heat capacity at 298.15 K (cal/mol K): 28.713
Atomization energy at 0 K (kcal/mol): -1622.594574439
Atomization energy at 298.15 K (kcal/mol): -1632.726962262
Atomization enthalpy at 298.15 K (kcal/mol): -1642.20987827
Atomization free energy at 298.15 K (kcal/mol): -1509.125887023