Molecule SMILES: OCC1OC(=N)C2OC12
Rotational constants A, B, C (GHz): 2.87419, 1.39674, 1.04202
Dipole moment mu (Debye): 2.1507
Isotropic polarizability alpha (Bohr^3): 66.34
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1117.6888
Zero-point vibrational energy (Hartree): 0.124818
Internal energy at 0 K (Hartree): -475.007617
Internal energy at 298.15 K (Hartree): -474.999841
Enthalpy at 298.15 K (Hartree): -474.998896
Free energy at 298.15 K (Hartree): -475.040246
Heat capacity at 298.15 K (cal/mol K): 29.237
Atomization energy at 0 K (kcal/mol): -1565.163068232
Atomization energy at 298.15 K (kcal/mol): -1574.503539697
Atomization enthalpy at 298.15 K (kcal/mol): -1583.392832191
Atomization free energy at 298.15 K (kcal/mol): -1455.6194496111