Molecule SMILES: OCC1OCCNC1=O
Rotational constants A, B, C (GHz): 2.4228, 1.44886, 0.96021
Dipole moment mu (Debye): 4.9537
Isotropic polarizability alpha (Bohr^3): 68.98
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1199.534
Zero-point vibrational energy (Hartree): 0.149205
Internal energy at 0 K (Hartree): -476.250446
Internal energy at 298.15 K (Hartree): -476.241922
Enthalpy at 298.15 K (Hartree): -476.240978
Free energy at 298.15 K (Hartree): -476.284037
Heat capacity at 298.15 K (cal/mol K): 31.657
Atomization energy at 0 K (kcal/mol): -1717.1978312791
Atomization energy at 298.15 K (kcal/mol): -1727.8460315
Atomization enthalpy at 298.15 K (kcal/mol): -1737.921943513
Atomization free energy at 298.15 K (kcal/mol): -1594.8869145441