Molecule SMILES: OC1COC1=N
Rotational constants A, B, C (GHz): 5.38555, 4.06938, 2.52801
Dipole moment mu (Debye): 1.2035
Isotropic polarizability alpha (Bohr^3): 43.85
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 494.7347
Zero-point vibrational energy (Hartree): 0.084855
Internal energy at 0 K (Hartree): -322.412936
Internal energy at 298.15 K (Hartree): -322.407158
Enthalpy at 298.15 K (Hartree): -322.406214
Free energy at 298.15 K (Hartree): -322.44232
Heat capacity at 298.15 K (cal/mol K): 19.922
Atomization energy at 0 K (kcal/mol): -1040.558014124
Atomization energy at 298.15 K (kcal/mol): -1046.708229833
Atomization enthalpy at 298.15 K (kcal/mol): -1052.635052338
Atomization free energy at 298.15 K (kcal/mol): -969.986469457