Molecule SMILES: COC1C2OC(=NC)C12
Rotational constants A, B, C (GHz): 2.81215, 1.25961, 1.04751
Dipole moment mu (Debye): 2.2321
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1217.3539
Zero-point vibrational energy (Hartree): 0.145806
Internal energy at 0 K (Hartree): -439.03041
Internal energy at 298.15 K (Hartree): -439.021375
Enthalpy at 298.15 K (Hartree): -439.020431
Free energy at 298.15 K (Hartree): -439.064824
Heat capacity at 298.15 K (cal/mol K): 32.189
Atomization energy at 0 K (kcal/mol): -1715.7991137181
Atomization energy at 298.15 K (kcal/mol): -1726.127284349
Atomization enthalpy at 298.15 K (kcal/mol): -1736.203196362
Atomization free energy at 298.15 K (kcal/mol): -1594.260660562