Molecule SMILES: OC12CN=C3NC1C23
Rotational constants A, B, C (GHz): 3.91291, 2.50102, 1.81359
Dipole moment mu (Debye): 2.6785
Isotropic polarizability alpha (Bohr^3): 62.74
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.1789
Electronic spatial extent r2 (Bohr^2): 709.4684
Zero-point vibrational energy (Hartree): 0.106757
Internal energy at 0 K (Hartree): -378.569857
Internal energy at 298.15 K (Hartree): -378.563699
Enthalpy at 298.15 K (Hartree): -378.562755
Free energy at 298.15 K (Hartree): -378.599569
Heat capacity at 298.15 K (cal/mol K): 25.151
Atomization energy at 0 K (kcal/mol): -1319.060313522
Atomization energy at 298.15 K (kcal/mol): -1327.638989061
Atomization enthalpy at 298.15 K (kcal/mol): -1335.343544563
Atomization free energy at 298.15 K (kcal/mol): -1223.702790864