Molecule SMILES: OC1(C#N)C2C3NC3C12
Rotational constants A, B, C (GHz): 4.21108, 1.32204, 1.17331
Dipole moment mu (Debye): 6.94
Isotropic polarizability alpha (Bohr^3): 69.14
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1019.6979
Zero-point vibrational energy (Hartree): 0.112664
Internal energy at 0 K (Hartree): -416.718298
Internal energy at 298.15 K (Hartree): -416.711205
Enthalpy at 298.15 K (Hartree): -416.710261
Free energy at 298.15 K (Hartree): -416.749607
Heat capacity at 298.15 K (cal/mol K): 28.409
Atomization energy at 0 K (kcal/mol): -1508.360326043
Atomization energy at 298.15 K (kcal/mol): -1517.2414609201
Atomization enthalpy at 298.15 K (kcal/mol): -1525.538384918
Atomization free energy at 298.15 K (kcal/mol): -1404.877816853