Molecule SMILES: OC12C3NC3C1C2C#N
Rotational constants A, B, C (GHz): 2.55431, 1.67575, 1.2676
Dipole moment mu (Debye): 4.8603
Isotropic polarizability alpha (Bohr^3): 69.88
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 987.6595
Zero-point vibrational energy (Hartree): 0.112181
Internal energy at 0 K (Hartree): -416.7166
Internal energy at 298.15 K (Hartree): -416.709095
Enthalpy at 298.15 K (Hartree): -416.708151
Free energy at 298.15 K (Hartree): -416.748316
Heat capacity at 298.15 K (cal/mol K): 29.422
Atomization energy at 0 K (kcal/mol): -1507.2948157611
Atomization energy at 298.15 K (kcal/mol): -1515.9174169301
Atomization enthalpy at 298.15 K (kcal/mol): -1524.214340928
Atomization free energy at 298.15 K (kcal/mol): -1404.067702734