Molecule SMILES: COC1OC(C)=NC1C
Rotational constants A, B, C (GHz): 2.21706, 1.49402, 0.99615
Dipole moment mu (Debye): 1.9698
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1257.8628
Zero-point vibrational energy (Hartree): 0.169743
Internal energy at 0 K (Hartree): -440.314605
Internal energy at 298.15 K (Hartree): -440.304968
Enthalpy at 298.15 K (Hartree): -440.304024
Free energy at 298.15 K (Hartree): -440.349258
Heat capacity at 298.15 K (cal/mol K): 34.658
Atomization energy at 0 K (kcal/mol): -1893.791414059
Atomization energy at 298.15 K (kcal/mol): -1905.51892976
Atomization enthalpy at 298.15 K (kcal/mol): -1916.7808337831
Atomization free energy at 298.15 K (kcal/mol): -1759.031973782