Molecule SMILES: OC1C2C3C1C(C#N)N23
Rotational constants A, B, C (GHz): 3.09365, 1.50162, 1.22524
Dipole moment mu (Debye): 3.8433
Isotropic polarizability alpha (Bohr^3): 68.29
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 996.28
Zero-point vibrational energy (Hartree): 0.113372
Internal energy at 0 K (Hartree): -416.735884
Internal energy at 298.15 K (Hartree): -416.728679
Enthalpy at 298.15 K (Hartree): -416.727735
Free energy at 298.15 K (Hartree): -416.76754
Heat capacity at 298.15 K (cal/mol K): 27.753
Atomization energy at 0 K (kcal/mol): -1519.3956993171
Atomization energy at 298.15 K (kcal/mol): -1528.2065531861
Atomization enthalpy at 298.15 K (kcal/mol): -1536.503477184
Atomization free energy at 298.15 K (kcal/mol): -1416.13093575