Molecule SMILES: c1c(nc([nH]1)CC#N)O
Rotational constants A, B, C (GHz): 5.94948, 0.9208, 0.80131
Dipole moment mu (Debye): 1.0181
Isotropic polarizability alpha (Bohr^3): 68.31
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1311.4848
Zero-point vibrational energy (Hartree): 0.102342
Internal energy at 0 K (Hartree): -432.922957
Internal energy at 298.15 K (Hartree): -432.914946
Enthalpy at 298.15 K (Hartree): -432.914002
Free energy at 298.15 K (Hartree): -432.956809
Heat capacity at 298.15 K (cal/mol K): 29.022
Atomization energy at 0 K (kcal/mol): -1488.18151913
Atomization energy at 298.15 K (kcal/mol): -1495.597420492
Atomization enthalpy at 298.15 K (kcal/mol): -1503.301348485
Atomization free energy at 298.15 K (kcal/mol): -1392.6721392941