Molecule SMILES: O=C1CC2NC(C#N)C12
Rotational constants A, B, C (GHz): 2.55164, 1.62302, 1.15907
Dipole moment mu (Debye): 6.4965
Isotropic polarizability alpha (Bohr^3): 69.69
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1032.819
Zero-point vibrational energy (Hartree): 0.112858
Internal energy at 0 K (Hartree): -416.788458
Internal energy at 298.15 K (Hartree): -416.780878
Enthalpy at 298.15 K (Hartree): -416.779934
Free energy at 298.15 K (Hartree): -416.821104
Heat capacity at 298.15 K (cal/mol K): 28.346
Atomization energy at 0 K (kcal/mol): -1552.386357483
Atomization energy at 298.15 K (kcal/mol): -1560.961895477
Atomization enthalpy at 298.15 K (kcal/mol): -1569.258819475
Atomization free energy at 298.15 K (kcal/mol): -1449.742827826