Molecule SMILES: O=C1OCC2N=COC12
Rotational constants A, B, C (GHz): 2.87674, 1.89433, 1.31323
Dipole moment mu (Debye): 3.2945
Isotropic polarizability alpha (Bohr^3): 60.63
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 910.0567
Zero-point vibrational energy (Hartree): 0.103785
Internal energy at 0 K (Hartree): -473.872079
Internal energy at 298.15 K (Hartree): -473.865515
Enthalpy at 298.15 K (Hartree): -473.864571
Free energy at 298.15 K (Hartree): -473.903691
Heat capacity at 298.15 K (cal/mol K): 24.386
Atomization energy at 0 K (kcal/mol): -1480.454373304
Atomization energy at 298.15 K (kcal/mol): -1488.7782801891
Atomization enthalpy at 298.15 K (kcal/mol): -1496.482208182
Atomization free energy at 298.15 K (kcal/mol): -1383.6435398021