Molecule SMILES: Cc1cc(=O)ccn1C
Rotational constants A, B, C (GHz): 3.08371, 1.35753, 0.95382
Dipole moment mu (Debye): 7.1551
Isotropic polarizability alpha (Bohr^3): 84.06
HOMO energy (Hartree): -0.2073
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 1212.2889
Zero-point vibrational energy (Hartree): 0.148865
Internal energy at 0 K (Hartree): -402.011286
Internal energy at 298.15 K (Hartree): -402.002799
Enthalpy at 298.15 K (Hartree): -402.001855
Free energy at 298.15 K (Hartree): -402.044491
Heat capacity at 298.15 K (cal/mol K): 31.772
Atomization energy at 0 K (kcal/mol): -1840.474484365
Atomization energy at 298.15 K (kcal/mol): -1851.147157437
Atomization enthalpy at 298.15 K (kcal/mol): -1861.22306945
Atomization free energy at 298.15 K (kcal/mol): -1718.4333965