Molecule SMILES: Cn1cc(c(=O)nc1)N
Rotational constants A, B, C (GHz): 3.24643, 1.4073, 0.98867
Dipole moment mu (Debye): 7.0951
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.1998
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.1858
Electronic spatial extent r2 (Bohr^2): 1147.7763
Zero-point vibrational energy (Hartree): 0.126427
Internal energy at 0 K (Hartree): -434.124986
Internal energy at 298.15 K (Hartree): -434.116875
Enthalpy at 298.15 K (Hartree): -434.115931
Free energy at 298.15 K (Hartree): -434.15761
Heat capacity at 298.15 K (cal/mol K): 30.561
Atomization energy at 0 K (kcal/mol): -1614.613914977
Atomization energy at 298.15 K (kcal/mol): -1623.744170927
Atomization enthalpy at 298.15 K (kcal/mol): -1632.63409093
Atomization free energy at 298.15 K (kcal/mol): -1504.962992317