Molecule SMILES: N=C1OCOC(=N)C=C1
Rotational constants A, B, C (GHz): 3.5903, 1.33344, 1.0213
Dipole moment mu (Debye): 2.4079
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0743
HOMO-LUMO gap (Hartree): 0.1872
Electronic spatial extent r2 (Bohr^2): 1105.7817
Zero-point vibrational energy (Hartree): 0.11493
Internal energy at 0 K (Hartree): -453.96363
Internal energy at 298.15 K (Hartree): -453.956299
Enthalpy at 298.15 K (Hartree): -453.955355
Free energy at 298.15 K (Hartree): -453.995875
Heat capacity at 298.15 K (cal/mol K): 27.675
Atomization energy at 0 K (kcal/mol): -1525.6325112681
Atomization energy at 298.15 K (kcal/mol): -1534.363671494
Atomization enthalpy at 298.15 K (kcal/mol): -1542.660595492
Atomization free energy at 298.15 K (kcal/mol): -1422.48132683