Molecule SMILES: CCn1cccc1C
Rotational constants A, B, C (GHz): 3.0606, 1.91605, 1.30655
Dipole moment mu (Debye): 2.0834
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.1907
LUMO energy (Hartree): 0.0482
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 990.425
Zero-point vibrational energy (Hartree): 0.166287
Internal energy at 0 K (Hartree): -327.972849
Internal energy at 298.15 K (Hartree): -327.964552
Enthalpy at 298.15 K (Hartree): -327.963608
Free energy at 298.15 K (Hartree): -328.005598
Heat capacity at 298.15 K (cal/mol K): 30.901
Atomization energy at 0 K (kcal/mol): -1856.536204729
Atomization energy at 298.15 K (kcal/mol): -1868.2166572551
Atomization enthalpy at 298.15 K (kcal/mol): -1878.886192782
Atomization free energy at 298.15 K (kcal/mol): -1730.221153065