Molecule SMILES: COC1OC=NC2CC12
Rotational constants A, B, C (GHz): 3.27405, 1.4055, 1.09136
Dipole moment mu (Debye): 2.042
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1119.7975
Zero-point vibrational energy (Hartree): 0.14854
Internal energy at 0 K (Hartree): -439.07582
Internal energy at 298.15 K (Hartree): -439.067712
Enthalpy at 298.15 K (Hartree): -439.066767
Free energy at 298.15 K (Hartree): -439.109037
Heat capacity at 298.15 K (cal/mol K): 30.157
Atomization energy at 0 K (kcal/mol): -1744.2942974081
Atomization energy at 298.15 K (kcal/mol): -1755.204168882
Atomization enthalpy at 298.15 K (kcal/mol): -1765.2794533861
Atomization free energy at 298.15 K (kcal/mol): -1622.004715979