Molecule SMILES: O=CC1CNC(=N1)C#N
Rotational constants A, B, C (GHz): 4.35943, 0.97421, 0.87641
Dipole moment mu (Debye): 3.3674
Isotropic polarizability alpha (Bohr^3): 70.6
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0619
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 1257.8409
Zero-point vibrational energy (Hartree): 0.101475
Internal energy at 0 K (Hartree): -432.89055
Internal energy at 298.15 K (Hartree): -432.8825
Enthalpy at 298.15 K (Hartree): -432.881556
Free energy at 298.15 K (Hartree): -432.924092
Heat capacity at 298.15 K (cal/mol K): 28.278
Atomization energy at 0 K (kcal/mol): -1467.8458349671
Atomization energy at 298.15 K (kcal/mol): -1475.2372634781
Atomization enthalpy at 298.15 K (kcal/mol): -1482.941191471
Atomization free energy at 298.15 K (kcal/mol): -1372.141927341