Molecule SMILES: O=C1NCC2C(C#N)N12
Rotational constants A, B, C (GHz): 2.38004, 1.76821, 1.50777
Dipole moment mu (Debye): 5.3211
Isotropic polarizability alpha (Bohr^3): 65.7
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 916.474
Zero-point vibrational energy (Hartree): 0.102918
Internal energy at 0 K (Hartree): -432.889434
Internal energy at 298.15 K (Hartree): -432.882107
Enthalpy at 298.15 K (Hartree): -432.881163
Free energy at 298.15 K (Hartree): -432.92152
Heat capacity at 298.15 K (cal/mol K): 27.025
Atomization energy at 0 K (kcal/mol): -1467.145534923
Atomization energy at 298.15 K (kcal/mol): -1474.990652441
Atomization enthalpy at 298.15 K (kcal/mol): -1482.694580434
Atomization free energy at 298.15 K (kcal/mol): -1370.527974193