Molecule SMILES: c1c(c([nH]n1)C#N)CO
Rotational constants A, B, C (GHz): 2.27709, 1.47611, 0.90905
Dipole moment mu (Debye): 1.8953
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1184.5303
Zero-point vibrational energy (Hartree): 0.102682
Internal energy at 0 K (Hartree): -432.891658
Internal energy at 298.15 K (Hartree): -432.883482
Enthalpy at 298.15 K (Hartree): -432.882538
Free energy at 298.15 K (Hartree): -432.925589
Heat capacity at 298.15 K (cal/mol K): 28.736
Atomization energy at 0 K (kcal/mol): -1468.541114939
Atomization energy at 298.15 K (kcal/mol): -1475.8534773161
Atomization enthalpy at 298.15 K (kcal/mol): -1483.557405309
Atomization free energy at 298.15 K (kcal/mol): -1373.081308314