Molecule SMILES: OC1(C#N)C2C3CN3C12
Rotational constants A, B, C (GHz): 4.17182, 1.30138, 1.15446
Dipole moment mu (Debye): 2.7972
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1034.4434
Zero-point vibrational energy (Hartree): 0.112157
Internal energy at 0 K (Hartree): -416.709199
Internal energy at 298.15 K (Hartree): -416.701708
Enthalpy at 298.15 K (Hartree): -416.700763
Free energy at 298.15 K (Hartree): -416.740933
Heat capacity at 298.15 K (cal/mol K): 29.151
Atomization energy at 0 K (kcal/mol): -1502.6506216521
Atomization energy at 298.15 K (kcal/mol): -1511.2820079471
Atomization enthalpy at 298.15 K (kcal/mol): -1519.578304436
Atomization free energy at 298.15 K (kcal/mol): -1399.434803787