Molecule SMILES: CC1C2OCOC=NC12
Rotational constants A, B, C (GHz): 2.58757, 1.68165, 1.38888
Dipole moment mu (Debye): 1.444
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 998.4703
Zero-point vibrational energy (Hartree): 0.149108
Internal energy at 0 K (Hartree): -439.067685
Internal energy at 298.15 K (Hartree): -439.059783
Enthalpy at 298.15 K (Hartree): -439.058839
Free energy at 298.15 K (Hartree): -439.100259
Heat capacity at 298.15 K (cal/mol K): 29.923
Atomization energy at 0 K (kcal/mol): -1739.1895116931
Atomization energy at 298.15 K (kcal/mol): -1750.228650021
Atomization enthalpy at 298.15 K (kcal/mol): -1760.304562034
Atomization free energy at 298.15 K (kcal/mol): -1616.496441977