Molecule SMILES: c1nc(c(o1)C#N)CO
Rotational constants A, B, C (GHz): 2.23568, 1.77286, 0.99753
Dipole moment mu (Debye): 3.5381
Isotropic polarizability alpha (Bohr^3): 67.54
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): -0.0559
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1081.1184
Zero-point vibrational energy (Hartree): 0.09007
Internal energy at 0 K (Hartree): -452.778611
Internal energy at 298.15 K (Hartree): -452.770789
Enthalpy at 298.15 K (Hartree): -452.769845
Free energy at 298.15 K (Hartree): -452.811793
Heat capacity at 298.15 K (cal/mol K): 27.45
Atomization energy at 0 K (kcal/mol): -1409.8740435111
Atomization energy at 298.15 K (kcal/mol): -1416.51999133
Atomization enthalpy at 298.15 K (kcal/mol): -1423.630923318
Atomization free energy at 298.15 K (kcal/mol): -1320.681796778