Molecule SMILES: C1CNC(=O)OC1
Rotational constants A, B, C (GHz): 4.93782, 2.63898, 1.83114
Dipole moment mu (Debye): 5.2582
Isotropic polarizability alpha (Bohr^3): 53.93
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 673.8036
Zero-point vibrational energy (Hartree): 0.116324
Internal energy at 0 K (Hartree): -361.764881
Internal energy at 298.15 K (Hartree): -361.758682
Enthalpy at 298.15 K (Hartree): -361.757738
Free energy at 298.15 K (Hartree): -361.795214
Heat capacity at 298.15 K (cal/mol K): 22.564
Atomization energy at 0 K (kcal/mol): -1357.215998267
Atomization energy at 298.15 K (kcal/mol): -1365.768318428
Atomization enthalpy at 298.15 K (kcal/mol): -1373.473501439
Atomization free energy at 298.15 K (kcal/mol): -1264.741879464