Molecule SMILES: c1c[nH]c(c1O)C#N
Rotational constants A, B, C (GHz): 3.60433, 1.97645, 1.27648
Dipole moment mu (Debye): 3.7723
Isotropic polarizability alpha (Bohr^3): 65.26
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 860.2639
Zero-point vibrational energy (Hartree): 0.085876
Internal energy at 0 K (Hartree): -377.572597
Internal energy at 298.15 K (Hartree): -377.565816
Enthalpy at 298.15 K (Hartree): -377.564872
Free energy at 298.15 K (Hartree): -377.603532
Heat capacity at 298.15 K (cal/mol K): 25.207
Atomization energy at 0 K (kcal/mol): -1321.122308096
Atomization energy at 298.15 K (kcal/mol): -1327.53294004
Atomization enthalpy at 298.15 K (kcal/mol): -1334.051503532
Atomization free energy at 298.15 K (kcal/mol): -1239.903190717