Molecule SMILES: c1cc(=O)cnc(c1)N
Rotational constants A, B, C (GHz): 3.44734, 1.32079, 0.95758
Dipole moment mu (Debye): 5.7204
Isotropic polarizability alpha (Bohr^3): 86.53
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): -0.0745
HOMO-LUMO gap (Hartree): 0.1349
Electronic spatial extent r2 (Bohr^2): 1151.9901
Zero-point vibrational energy (Hartree): 0.114348
Internal energy at 0 K (Hartree): -416.848463
Internal energy at 298.15 K (Hartree): -416.840725
Enthalpy at 298.15 K (Hartree): -416.839781
Free energy at 298.15 K (Hartree): -416.881462
Heat capacity at 298.15 K (cal/mol K): 29.343
Atomization energy at 0 K (kcal/mol): -1590.040035028
Atomization energy at 298.15 K (kcal/mol): -1598.5164266001
Atomization enthalpy at 298.15 K (kcal/mol): -1606.813350598
Atomization free energy at 298.15 K (kcal/mol): -1487.618016048