Molecule SMILES: Cc1ccn(c(=O)c1)C
Rotational constants A, B, C (GHz): 3.28014, 1.32906, 0.95702
Dipole moment mu (Debye): 3.9444
Isotropic polarizability alpha (Bohr^3): 84.01
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.1813
Electronic spatial extent r2 (Bohr^2): 1224.7734
Zero-point vibrational energy (Hartree): 0.148498
Internal energy at 0 K (Hartree): -402.031084
Internal energy at 298.15 K (Hartree): -402.022453
Enthalpy at 298.15 K (Hartree): -402.021509
Free energy at 298.15 K (Hartree): -402.064501
Heat capacity at 298.15 K (cal/mol K): 31.902
Atomization energy at 0 K (kcal/mol): -1852.8979075471
Atomization energy at 298.15 K (kcal/mol): -1863.480219323
Atomization enthalpy at 298.15 K (kcal/mol): -1873.556131336
Atomization free energy at 298.15 K (kcal/mol): -1730.98985159