Molecule SMILES: Cn1ccc(nc1=O)N
Rotational constants A, B, C (GHz): 3.34421, 1.42468, 1.00561
Dipole moment mu (Debye): 5.7499
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 1131.1573
Zero-point vibrational energy (Hartree): 0.126236
Internal energy at 0 K (Hartree): -434.149162
Internal energy at 298.15 K (Hartree): -434.140925
Enthalpy at 298.15 K (Hartree): -434.139981
Free energy at 298.15 K (Hartree): -434.181926
Heat capacity at 298.15 K (cal/mol K): 30.818
Atomization energy at 0 K (kcal/mol): -1629.784572561
Atomization energy at 298.15 K (kcal/mol): -1638.835762377
Atomization enthalpy at 298.15 K (kcal/mol): -1647.72568238
Atomization free energy at 298.15 K (kcal/mol): -1520.221501161