Molecule SMILES: OCC1OCCC(=N)O1
Rotational constants A, B, C (GHz): 2.75403, 1.3072, 1.01803
Dipole moment mu (Debye): 2.9145
Isotropic polarizability alpha (Bohr^3): 70.05
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1189.4236
Zero-point vibrational energy (Hartree): 0.148556
Internal energy at 0 K (Hartree): -476.230679
Internal energy at 298.15 K (Hartree): -476.222255
Enthalpy at 298.15 K (Hartree): -476.221311
Free energy at 298.15 K (Hartree): -476.264187
Heat capacity at 298.15 K (cal/mol K): 31.369
Atomization energy at 0 K (kcal/mol): -1704.7938608761
Atomization energy at 298.15 K (kcal/mol): -1715.504811997
Atomization enthalpy at 298.15 K (kcal/mol): -1725.58072401
Atomization free energy at 298.15 K (kcal/mol): -1582.4308608941