Molecule SMILES: CC1(COC1=NC)C
Rotational constants A, B, C (GHz): 3.26238, 1.53756, 1.37528
Dipole moment mu (Debye): 1.9874
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1028.9754
Zero-point vibrational energy (Hartree): 0.163745
Internal energy at 0 K (Hartree): -365.068235
Internal energy at 298.15 K (Hartree): -365.059022
Enthalpy at 298.15 K (Hartree): -365.058078
Free energy at 298.15 K (Hartree): -365.102105
Heat capacity at 298.15 K (cal/mol K): 32.635
Atomization energy at 0 K (kcal/mol): -1779.71592544
Atomization energy at 298.15 K (kcal/mol): -1790.820952213
Atomization enthalpy at 298.15 K (kcal/mol): -1801.49048774
Atomization free energy at 298.15 K (kcal/mol): -1653.848287693