Molecule SMILES: OCC1C(O)C2CN12
Rotational constants A, B, C (GHz): 3.19592, 1.82251, 1.40785
Dipole moment mu (Debye): 3.3647
Isotropic polarizability alpha (Bohr^3): 63.43
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0514
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 907.715
Zero-point vibrational energy (Hartree): 0.142254
Internal energy at 0 K (Hartree): -400.934199
Internal energy at 298.15 K (Hartree): -400.926334
Enthalpy at 298.15 K (Hartree): -400.92539
Free energy at 298.15 K (Hartree): -400.966416
Heat capacity at 298.15 K (cal/mol K): 29.405
Atomization energy at 0 K (kcal/mol): -1559.273896267
Atomization energy at 298.15 K (kcal/mol): -1569.447072175
Atomization enthalpy at 298.15 K (kcal/mol): -1578.930615692
Atomization free energy at 298.15 K (kcal/mol): -1445.483924243