Molecule SMILES: COC=NC1CC1CO
Rotational constants A, B, C (GHz): 2.81161, 0.87727, 0.75069
Dipole moment mu (Debye): 4.6966
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 1579.2243
Zero-point vibrational energy (Hartree): 0.169319
Internal energy at 0 K (Hartree): -440.25329
Internal energy at 298.15 K (Hartree): -440.243186
Enthalpy at 298.15 K (Hartree): -440.242242
Free energy at 298.15 K (Hartree): -440.289765
Heat capacity at 298.15 K (cal/mol K): 35.453
Atomization energy at 0 K (kcal/mol): -1855.315699724
Atomization energy at 298.15 K (kcal/mol): -1866.750168722
Atomization enthalpy at 298.15 K (kcal/mol): -1878.012072745
Atomization free energy at 298.15 K (kcal/mol): -1721.699580845