Molecule SMILES: c1c(oc(n1)CO)C#N
Rotational constants A, B, C (GHz): 6.37306, 0.8917, 0.78746
Dipole moment mu (Debye): 2.0335
Isotropic polarizability alpha (Bohr^3): 69.62
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): -0.0632
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1330.743
Zero-point vibrational energy (Hartree): 0.089782
Internal energy at 0 K (Hartree): -452.781251
Internal energy at 298.15 K (Hartree): -452.773291
Enthalpy at 298.15 K (Hartree): -452.772347
Free energy at 298.15 K (Hartree): -452.814605
Heat capacity at 298.15 K (cal/mol K): 27.559
Atomization energy at 0 K (kcal/mol): -1411.530667271
Atomization energy at 298.15 K (kcal/mol): -1418.090018848
Atomization enthalpy at 298.15 K (kcal/mol): -1425.2009508361
Atomization free energy at 298.15 K (kcal/mol): -1322.446352086