Molecule SMILES: CC12OC=NC1C1OC21
Rotational constants A, B, C (GHz): 2.39639, 2.26504, 1.65064
Dipole moment mu (Debye): 2.92
Isotropic polarizability alpha (Bohr^3): 66.79
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 864.589
Zero-point vibrational energy (Hartree): 0.124755
Internal energy at 0 K (Hartree): -437.856527
Internal energy at 298.15 K (Hartree): -437.849615
Enthalpy at 298.15 K (Hartree): -437.848671
Free energy at 298.15 K (Hartree): -437.887501
Heat capacity at 298.15 K (cal/mol K): 27.449
Atomization energy at 0 K (kcal/mol): -1607.0285861851
Atomization energy at 298.15 K (kcal/mol): -1616.911852935
Atomization enthalpy at 298.15 K (kcal/mol): -1625.8017729381
Atomization free energy at 298.15 K (kcal/mol): -1496.702463841