Molecule SMILES: C#Cc1c(oc(=O)[nH]1)N
Rotational constants A, B, C (GHz): 3.0718, 1.32392, 0.92611
Dipole moment mu (Debye): 4.3961
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.1925
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.1882
Electronic spatial extent r2 (Bohr^2): 1155.7815
Zero-point vibrational energy (Hartree): 0.088569
Internal energy at 0 K (Hartree): -452.769255
Internal energy at 298.15 K (Hartree): -452.760854
Enthalpy at 298.15 K (Hartree): -452.75991
Free energy at 298.15 K (Hartree): -452.802125
Heat capacity at 298.15 K (cal/mol K): 30.979
Atomization energy at 0 K (kcal/mol): -1404.003069307
Atomization energy at 298.15 K (kcal/mol): -1410.285689415
Atomization enthalpy at 298.15 K (kcal/mol): -1417.396621403
Atomization free energy at 298.15 K (kcal/mol): -1314.615039766