Molecule SMILES: c1c(onc1C#N)CO
Rotational constants A, B, C (GHz): 4.59457, 0.93231, 0.78352
Dipole moment mu (Debye): 4.7657
Isotropic polarizability alpha (Bohr^3): 67.69
HOMO energy (Hartree): -0.2865
LUMO energy (Hartree): -0.063
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1337.7872
Zero-point vibrational energy (Hartree): 0.089402
Internal energy at 0 K (Hartree): -452.740427
Internal energy at 298.15 K (Hartree): -452.732544
Enthalpy at 298.15 K (Hartree): -452.7316
Free energy at 298.15 K (Hartree): -452.773658
Heat capacity at 298.15 K (cal/mol K): 27.765
Atomization energy at 0 K (kcal/mol): -1385.9132398551
Atomization energy at 298.15 K (kcal/mol): -1392.5209096251
Atomization enthalpy at 298.15 K (kcal/mol): -1399.6318416131
Atomization free energy at 298.15 K (kcal/mol): -1296.751741063