Molecule SMILES: c1c(nc(o1)CO)C#N
Rotational constants A, B, C (GHz): 4.03198, 1.01544, 0.81634
Dipole moment mu (Debye): 4.2436
Isotropic polarizability alpha (Bohr^3): 67.26
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): -0.0499
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1289.2921
Zero-point vibrational energy (Hartree): 0.089707
Internal energy at 0 K (Hartree): -452.781321
Internal energy at 298.15 K (Hartree): -452.773358
Enthalpy at 298.15 K (Hartree): -452.772414
Free energy at 298.15 K (Hartree): -452.814707
Heat capacity at 298.15 K (cal/mol K): 27.68
Atomization energy at 0 K (kcal/mol): -1411.574592901
Atomization energy at 298.15 K (kcal/mol): -1418.132061951
Atomization enthalpy at 298.15 K (kcal/mol): -1425.242993939
Atomization free energy at 298.15 K (kcal/mol): -1322.510358004