Molecule SMILES: O=C1CN=C(O1)C1CN1
Rotational constants A, B, C (GHz): 3.87607, 1.16836, 0.96498
Dipole moment mu (Debye): 1.3113
Isotropic polarizability alpha (Bohr^3): 68.68
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1176.747
Zero-point vibrational energy (Hartree): 0.113955
Internal energy at 0 K (Hartree): -453.968357
Internal energy at 298.15 K (Hartree): -453.960948
Enthalpy at 298.15 K (Hartree): -453.960004
Free energy at 298.15 K (Hartree): -454.000834
Heat capacity at 298.15 K (cal/mol K): 27.328
Atomization energy at 0 K (kcal/mol): -1528.5987463111
Atomization energy at 298.15 K (kcal/mol): -1537.280960835
Atomization enthalpy at 298.15 K (kcal/mol): -1545.577884833
Atomization free energy at 298.15 K (kcal/mol): -1425.593143961