Molecule SMILES: OCC1C2OC(=N)OC12
Rotational constants A, B, C (GHz): 2.9447, 1.30729, 1.16532
Dipole moment mu (Debye): 3.4763
Isotropic polarizability alpha (Bohr^3): 65.57
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0505
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1089.0829
Zero-point vibrational energy (Hartree): 0.124517
Internal energy at 0 K (Hartree): -475.004596
Internal energy at 298.15 K (Hartree): -474.996626
Enthalpy at 298.15 K (Hartree): -474.995681
Free energy at 298.15 K (Hartree): -475.037912
Heat capacity at 298.15 K (cal/mol K): 29.318
Atomization energy at 0 K (kcal/mol): -1563.2673635431
Atomization energy at 298.15 K (kcal/mol): -1572.486098262
Atomization enthalpy at 298.15 K (kcal/mol): -1581.375390756
Atomization free energy at 298.15 K (kcal/mol): -1454.1548436051