Molecule SMILES: O=C1C(C#N)C2CN12
Rotational constants A, B, C (GHz): 3.38628, 2.01464, 1.4934
Dipole moment mu (Debye): 3.86
Isotropic polarizability alpha (Bohr^3): 58.94
HOMO energy (Hartree): -0.2767
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 804.9713
Zero-point vibrational energy (Hartree): 0.084192
Internal energy at 0 K (Hartree): -377.505235
Internal energy at 298.15 K (Hartree): -377.498687
Enthalpy at 298.15 K (Hartree): -377.497743
Free energy at 298.15 K (Hartree): -377.53626
Heat capacity at 298.15 K (cal/mol K): 23.725
Atomization energy at 0 K (kcal/mol): -1278.8520468381
Atomization energy at 298.15 K (kcal/mol): -1285.408888379
Atomization enthalpy at 298.15 K (kcal/mol): -1291.927451871
Atomization free energy at 298.15 K (kcal/mol): -1197.689405269