Molecule SMILES: C1CC12CC(=CC2=O)N
Rotational constants A, B, C (GHz): 2.96907, 1.38602, 1.02759
Dipole moment mu (Debye): 5.8247
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1162.237
Zero-point vibrational energy (Hartree): 0.148794
Internal energy at 0 K (Hartree): -401.990151
Internal energy at 298.15 K (Hartree): -401.981937
Enthalpy at 298.15 K (Hartree): -401.980992
Free energy at 298.15 K (Hartree): -402.02272
Heat capacity at 298.15 K (cal/mol K): 32.188
Atomization energy at 0 K (kcal/mol): -1827.21208165
Atomization energy at 298.15 K (kcal/mol): -1838.056064679
Atomization enthalpy at 298.15 K (kcal/mol): -1848.131349183
Atomization free energy at 298.15 K (kcal/mol): -1704.771898061