Molecule SMILES: OC12CC3OC(=NC1)C23
Rotational constants A, B, C (GHz): 3.05496, 1.96698, 1.48294
Dipole moment mu (Debye): 3.0881
Isotropic polarizability alpha (Bohr^3): 67.47
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 872.3382
Zero-point vibrational energy (Hartree): 0.124823
Internal energy at 0 K (Hartree): -437.811377
Internal energy at 298.15 K (Hartree): -437.804669
Enthalpy at 298.15 K (Hartree): -437.803724
Free energy at 298.15 K (Hartree): -437.841944
Heat capacity at 298.15 K (cal/mol K): 27.796
Atomization energy at 0 K (kcal/mol): -1578.6965548351
Atomization energy at 298.15 K (kcal/mol): -1588.707833421
Atomization enthalpy at 298.15 K (kcal/mol): -1597.597125915
Atomization free energy at 298.15 K (kcal/mol): -1468.1150363281