Molecule SMILES: COC=NC(C)C1CO1
Rotational constants A, B, C (GHz): 4.23176, 0.70187, 0.63079
Dipole moment mu (Debye): 3.1821
Isotropic polarizability alpha (Bohr^3): 80.69
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1783.4365
Zero-point vibrational energy (Hartree): 0.168019
Internal energy at 0 K (Hartree): -440.250089
Internal energy at 298.15 K (Hartree): -440.239736
Enthalpy at 298.15 K (Hartree): -440.238792
Free energy at 298.15 K (Hartree): -440.286888
Heat capacity at 298.15 K (cal/mol K): 35.724
Atomization energy at 0 K (kcal/mol): -1853.307043415
Atomization energy at 298.15 K (kcal/mol): -1864.5852626721
Atomization enthalpy at 298.15 K (kcal/mol): -1875.847166695
Atomization free energy at 298.15 K (kcal/mol): -1719.894237452