Molecule SMILES: c1cc(cnc1)C(=O)N
Rotational constants A, B, C (GHz): 3.90175, 1.23469, 0.94701
Dipole moment mu (Debye): 1.7717
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1162.8187
Zero-point vibrational energy (Hartree): 0.115753
Internal energy at 0 K (Hartree): -416.901648
Internal energy at 298.15 K (Hartree): -416.894223
Enthalpy at 298.15 K (Hartree): -416.893279
Free energy at 298.15 K (Hartree): -416.933921
Heat capacity at 298.15 K (cal/mol K): 28.121
Atomization energy at 0 K (kcal/mol): -1623.414101193
Atomization energy at 298.15 K (kcal/mol): -1632.086903082
Atomization enthalpy at 298.15 K (kcal/mol): -1640.38382708
Atomization free energy at 298.15 K (kcal/mol): -1520.536510679