Molecule SMILES: CNc1c(cco1)C#C
Rotational constants A, B, C (GHz): 2.27409, 1.56169, 0.9374
Dipole moment mu (Debye): 1.7195
Isotropic polarizability alpha (Bohr^3): 83.4
HOMO energy (Hartree): -0.1802
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1209.9029
Zero-point vibrational energy (Hartree): 0.12362
Internal energy at 0 K (Hartree): -400.742916
Internal energy at 298.15 K (Hartree): -400.734086
Enthalpy at 298.15 K (Hartree): -400.733142
Free energy at 298.15 K (Hartree): -400.776684
Heat capacity at 298.15 K (cal/mol K): 32.394
Atomization energy at 0 K (kcal/mol): -1672.412513949
Atomization energy at 298.15 K (kcal/mol): -1681.0928459461
Atomization enthalpy at 298.15 K (kcal/mol): -1689.982765949
Atomization free energy at 298.15 K (kcal/mol): -1564.095675423