Molecule SMILES: OCC(=O)C1NCC1O
Rotational constants A, B, C (GHz): 3.39098, 1.0124, 0.92316
Dipole moment mu (Debye): 3.7503
Isotropic polarizability alpha (Bohr^3): 69.51
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 1307.915
Zero-point vibrational energy (Hartree): 0.146559
Internal energy at 0 K (Hartree): -476.198671
Internal energy at 298.15 K (Hartree): -476.189574
Enthalpy at 298.15 K (Hartree): -476.18863
Free energy at 298.15 K (Hartree): -476.233316
Heat capacity at 298.15 K (cal/mol K): 33.186
Atomization energy at 0 K (kcal/mol): -1684.708552804
Atomization energy at 298.15 K (kcal/mol): -1694.997190368
Atomization enthalpy at 298.15 K (kcal/mol): -1705.073102381
Atomization free energy at 298.15 K (kcal/mol): -1563.059030555