Molecule SMILES: c1nc(c(o1)CO)C#N
Rotational constants A, B, C (GHz): 2.2878, 1.73635, 1.00048
Dipole moment mu (Debye): 4.8221
Isotropic polarizability alpha (Bohr^3): 66.24
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1079.5551
Zero-point vibrational energy (Hartree): 0.089993
Internal energy at 0 K (Hartree): -452.779058
Internal energy at 298.15 K (Hartree): -452.77121
Enthalpy at 298.15 K (Hartree): -452.770265
Free energy at 298.15 K (Hartree): -452.812471
Heat capacity at 298.15 K (cal/mol K): 27.47
Atomization energy at 0 K (kcal/mol): -1410.1545400341
Atomization energy at 298.15 K (kcal/mol): -1416.784172619
Atomization enthalpy at 298.15 K (kcal/mol): -1423.894477098
Atomization free energy at 298.15 K (kcal/mol): -1321.10724788