Molecule SMILES: Cc1c(c(=O)nco1)N
Rotational constants A, B, C (GHz): 2.43783, 1.85784, 1.0627
Dipole moment mu (Debye): 4.9839
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.1799
Electronic spatial extent r2 (Bohr^2): 1061.0402
Zero-point vibrational energy (Hartree): 0.113432
Internal energy at 0 K (Hartree): -454.00201
Internal energy at 298.15 K (Hartree): -453.993938
Enthalpy at 298.15 K (Hartree): -453.992994
Free energy at 298.15 K (Hartree): -454.03467
Heat capacity at 298.15 K (cal/mol K): 29.937
Atomization energy at 0 K (kcal/mol): -1549.716306688
Atomization energy at 298.15 K (kcal/mol): -1557.982482745
Atomization enthalpy at 298.15 K (kcal/mol): -1566.279406743
Atomization free energy at 298.15 K (kcal/mol): -1446.825538485