Molecule SMILES: C1CNC(=O)OCC1=O
Rotational constants A, B, C (GHz): 3.17383, 1.32285, 0.99531
Dipole moment mu (Debye): 3.7167
Isotropic polarizability alpha (Bohr^3): 65.71
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1131.7899
Zero-point vibrational energy (Hartree): 0.125222
Internal energy at 0 K (Hartree): -475.075218
Internal energy at 298.15 K (Hartree): -475.0671
Enthalpy at 298.15 K (Hartree): -475.066155
Free energy at 298.15 K (Hartree): -475.109134
Heat capacity at 298.15 K (cal/mol K): 29.52
Atomization energy at 0 K (kcal/mol): -1607.5833041411
Atomization energy at 298.15 K (kcal/mol): -1616.709167528
Atomization enthalpy at 298.15 K (kcal/mol): -1625.598460022
Atomization free energy at 298.15 K (kcal/mol): -1498.847289603