Molecule SMILES: CN=C1OCOC1=N
Rotational constants A, B, C (GHz): 3.60284, 1.87392, 1.25224
Dipole moment mu (Debye): 3.5748
Isotropic polarizability alpha (Bohr^3): 64.14
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 925.5337
Zero-point vibrational energy (Hartree): 0.107269
Internal energy at 0 K (Hartree): -415.87167
Internal energy at 298.15 K (Hartree): -415.864011
Enthalpy at 298.15 K (Hartree): -415.863067
Free energy at 298.15 K (Hartree): -415.904705
Heat capacity at 298.15 K (cal/mol K): 26.023
Atomization energy at 0 K (kcal/mol): -1371.774834576
Atomization energy at 298.15 K (kcal/mol): -1379.410991597
Atomization enthalpy at 298.15 K (kcal/mol): -1387.115547099
Atomization free energy at 298.15 K (kcal/mol): -1278.246500653