Molecule SMILES: c1cc(oc1)C(=O)N
Rotational constants A, B, C (GHz): 5.11938, 1.64602, 1.24555
Dipole moment mu (Debye): 3.4754
Isotropic polarizability alpha (Bohr^3): 62.77
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 895.9511
Zero-point vibrational energy (Hartree): 0.096525
Internal energy at 0 K (Hartree): -398.665547
Internal energy at 298.15 K (Hartree): -398.658316
Enthalpy at 298.15 K (Hartree): -398.657372
Free energy at 298.15 K (Hartree): -398.697743
Heat capacity at 298.15 K (cal/mol K): 25.68
Atomization energy at 0 K (kcal/mol): -1391.377588227
Atomization energy at 298.15 K (kcal/mol): -1398.394393865
Atomization enthalpy at 298.15 K (kcal/mol): -1405.505953362
Atomization free energy at 298.15 K (kcal/mol): -1304.316362058