Molecule SMILES: Cn1cccc1C2CC2
Rotational constants A, B, C (GHz): 2.92758, 1.37984, 1.00174
Dipole moment mu (Debye): 2.0045
Isotropic polarizability alpha (Bohr^3): 86.82
HOMO energy (Hartree): -0.1909
LUMO energy (Hartree): 0.0449
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1217.5627
Zero-point vibrational energy (Hartree): 0.172276
Internal energy at 0 K (Hartree): -366.035721
Internal energy at 298.15 K (Hartree): -366.026985
Enthalpy at 298.15 K (Hartree): -366.026041
Free energy at 298.15 K (Hartree): -366.070007
Heat capacity at 298.15 K (cal/mol K): 32.595
Atomization energy at 0 K (kcal/mol): -1992.140899629
Atomization energy at 298.15 K (kcal/mol): -2004.4350559571
Atomization enthalpy at 298.15 K (kcal/mol): -2015.69695998
Atomization free energy at 298.15 K (kcal/mol): -1857.663210893