Molecule SMILES: N=COC1C2OC(=N)C12
Rotational constants A, B, C (GHz): 3.23021, 1.20771, 1.08266
Dipole moment mu (Debye): 4.6929
Isotropic polarizability alpha (Bohr^3): 69.09
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1131.072
Zero-point vibrational energy (Hartree): 0.112006
Internal energy at 0 K (Hartree): -453.894328
Internal energy at 298.15 K (Hartree): -453.886513
Enthalpy at 298.15 K (Hartree): -453.885569
Free energy at 298.15 K (Hartree): -453.927577
Heat capacity at 298.15 K (cal/mol K): 28.52
Atomization energy at 0 K (kcal/mol): -1482.14488255
Atomization energy at 298.15 K (kcal/mol): -1490.57232842
Atomization enthalpy at 298.15 K (kcal/mol): -1498.869252418
Atomization free energy at 298.15 K (kcal/mol): -1379.623717148