Molecule SMILES: Cn1cccc1
Rotational constants A, B, C (GHz): 8.71953, 3.56689, 2.57362
Dipole moment mu (Debye): 2.0318
Isotropic polarizability alpha (Bohr^3): 55.54
HOMO energy (Hartree): -0.2006
LUMO energy (Hartree): 0.0463
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 510.1975
Zero-point vibrational energy (Hartree): 0.110002
Internal energy at 0 K (Hartree): -249.387499
Internal energy at 298.15 K (Hartree): -249.381908
Enthalpy at 298.15 K (Hartree): -249.380963
Free energy at 298.15 K (Hartree): -249.416542
Heat capacity at 298.15 K (cal/mol K): 20.193
Atomization energy at 0 K (kcal/mol): -1297.605153303
Atomization energy at 298.15 K (kcal/mol): -1305.651073701
Atomization enthalpy at 298.15 K (kcal/mol): -1312.763260707
Atomization free energy at 298.15 K (kcal/mol): -1213.960713639