Molecule SMILES: O=C1CCN2C(C#N)C12
Rotational constants A, B, C (GHz): 2.45872, 1.5749, 1.43521
Dipole moment mu (Debye): 2.9361
Isotropic polarizability alpha (Bohr^3): 69.19
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 966.965
Zero-point vibrational energy (Hartree): 0.113611
Internal energy at 0 K (Hartree): -416.814787
Internal energy at 298.15 K (Hartree): -416.807374
Enthalpy at 298.15 K (Hartree): -416.80643
Free energy at 298.15 K (Hartree): -416.846953
Heat capacity at 298.15 K (cal/mol K): 27.827
Atomization energy at 0 K (kcal/mol): -1568.9080419441
Atomization energy at 298.15 K (kcal/mol): -1577.588373941
Atomization enthalpy at 298.15 K (kcal/mol): -1585.885297939
Atomization free energy at 298.15 K (kcal/mol): -1465.963307967