Molecule SMILES: OCC1CCOC(=O)N1
Rotational constants A, B, C (GHz): 2.65111, 1.26811, 0.90608
Dipole moment mu (Debye): 6.0022
Isotropic polarizability alpha (Bohr^3): 69.2
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0556
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1254.3476
Zero-point vibrational energy (Hartree): 0.149244
Internal energy at 0 K (Hartree): -476.268799
Internal energy at 298.15 K (Hartree): -476.260197
Enthalpy at 298.15 K (Hartree): -476.259252
Free energy at 298.15 K (Hartree): -476.302621
Heat capacity at 298.15 K (cal/mol K): 31.647
Atomization energy at 0 K (kcal/mol): -1728.7145039561
Atomization energy at 298.15 K (kcal/mol): -1739.3137584751
Atomization enthalpy at 298.15 K (kcal/mol): -1749.3890429791
Atomization free energy at 298.15 K (kcal/mol): -1606.5485418