Molecule SMILES: OCC1CNCC(=O)O1
Rotational constants A, B, C (GHz): 2.52681, 1.30418, 0.90456
Dipole moment mu (Debye): 3.3321
Isotropic polarizability alpha (Bohr^3): 68.4
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 1254.8805
Zero-point vibrational energy (Hartree): 0.148924
Internal energy at 0 K (Hartree): -476.243894
Internal energy at 298.15 K (Hartree): -476.235344
Enthalpy at 298.15 K (Hartree): -476.2344
Free energy at 298.15 K (Hartree): -476.277674
Heat capacity at 298.15 K (cal/mol K): 31.631
Atomization energy at 0 K (kcal/mol): -1713.0863923111
Atomization energy at 298.15 K (kcal/mol): -1723.7182772981
Atomization enthalpy at 298.15 K (kcal/mol): -1733.7941893111
Atomization free energy at 298.15 K (kcal/mol): -1590.894074777