Molecule SMILES: CC(=N)OC1CN=CO1
Rotational constants A, B, C (GHz): 4.09289, 1.00288, 0.94299
Dipole moment mu (Debye): 2.5143
Isotropic polarizability alpha (Bohr^3): 70.33
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1286.4603
Zero-point vibrational energy (Hartree): 0.136202
Internal energy at 0 K (Hartree): -455.172006
Internal energy at 298.15 K (Hartree): -455.163458
Enthalpy at 298.15 K (Hartree): -455.162514
Free energy at 298.15 K (Hartree): -455.20647
Heat capacity at 298.15 K (cal/mol K): 30.334
Atomization energy at 0 K (kcal/mol): -1656.0477067381
Atomization energy at 298.15 K (kcal/mol): -1665.792293999
Atomization enthalpy at 298.15 K (kcal/mol): -1675.275210007
Atomization free energy at 298.15 K (kcal/mol): -1540.918002999