Molecule SMILES: c1c(c(no1)C#N)CO
Rotational constants A, B, C (GHz): 2.29472, 1.48861, 0.908
Dipole moment mu (Debye): 4.8879
Isotropic polarizability alpha (Bohr^3): 66.09
HOMO energy (Hartree): -0.281
LUMO energy (Hartree): -0.0609
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1167.24
Zero-point vibrational energy (Hartree): 0.089298
Internal energy at 0 K (Hartree): -452.736904
Internal energy at 298.15 K (Hartree): -452.728891
Enthalpy at 298.15 K (Hartree): -452.727947
Free energy at 298.15 K (Hartree): -452.770472
Heat capacity at 298.15 K (cal/mol K): 27.847
Atomization energy at 0 K (kcal/mol): -1383.702525648
Atomization energy at 298.15 K (kcal/mol): -1390.228619248
Atomization enthalpy at 298.15 K (kcal/mol): -1397.339551236
Atomization free energy at 298.15 K (kcal/mol): -1294.752497389