Molecule SMILES: c1c(c([nH]n1)CO)C#N
Rotational constants A, B, C (GHz): 2.3683, 1.46689, 0.912
Dipole moment mu (Debye): 4.8265
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1177.059
Zero-point vibrational energy (Hartree): 0.102873
Internal energy at 0 K (Hartree): -432.900129
Internal energy at 298.15 K (Hartree): -432.891957
Enthalpy at 298.15 K (Hartree): -432.891013
Free energy at 298.15 K (Hartree): -432.934046
Heat capacity at 298.15 K (cal/mol K): 28.595
Atomization energy at 0 K (kcal/mol): -1473.856743678
Atomization energy at 298.15 K (kcal/mol): -1481.1716160911
Atomization enthalpy at 298.15 K (kcal/mol): -1488.875544084
Atomization free energy at 298.15 K (kcal/mol): -1378.388151927