Molecule SMILES: Cn1ccc(=O)cc1
Rotational constants A, B, C (GHz): 5.58086, 1.53939, 1.21633
Dipole moment mu (Debye): 6.8716
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 950.9931
Zero-point vibrational energy (Hartree): 0.120997
Internal energy at 0 K (Hartree): -362.717876
Internal energy at 298.15 K (Hartree): -362.71082
Enthalpy at 298.15 K (Hartree): -362.709876
Free energy at 298.15 K (Hartree): -362.749435
Heat capacity at 298.15 K (cal/mol K): 26.041
Atomization energy at 0 K (kcal/mol): -1560.547739537
Atomization energy at 298.15 K (kcal/mol): -1569.4520922471
Atomization enthalpy at 298.15 K (kcal/mol): -1577.749643754
Atomization free energy at 298.15 K (kcal/mol): -1459.971852035