Molecule SMILES: c1c([nH]c(n1)C#N)CO
Rotational constants A, B, C (GHz): 6.25552, 0.86726, 0.76787
Dipole moment mu (Debye): 7.0351
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1374.329
Zero-point vibrational energy (Hartree): 0.102279
Internal energy at 0 K (Hartree): -432.907132
Internal energy at 298.15 K (Hartree): -432.898887
Enthalpy at 298.15 K (Hartree): -432.897942
Free energy at 298.15 K (Hartree): -432.941026
Heat capacity at 298.15 K (cal/mol K): 28.859
Atomization energy at 0 K (kcal/mol): -1478.251189205
Atomization energy at 298.15 K (kcal/mol): -1485.5202534611
Atomization enthalpy at 298.15 K (kcal/mol): -1493.223553945
Atomization free energy at 298.15 K (kcal/mol): -1382.768164747