Molecule SMILES: C1CC=CC=CC=C1
Rotational constants A, B, C (GHz): 2.69435, 2.41496, 1.41579
Dipole moment mu (Debye): 0.4819
Isotropic polarizability alpha (Bohr^3): 83.78
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.1784
Electronic spatial extent r2 (Bohr^2): 907.6068
Zero-point vibrational energy (Hartree): 0.156575
Internal energy at 0 K (Hartree): -310.678807
Internal energy at 298.15 K (Hartree): -310.671825
Enthalpy at 298.15 K (Hartree): -310.670881
Free energy at 298.15 K (Hartree): -310.709743
Heat capacity at 298.15 K (cal/mol K): 27.655
Atomization energy at 0 K (kcal/mol): -1820.968994609
Atomization energy at 298.15 K (kcal/mol): -1832.5866962351
Atomization enthalpy at 298.15 K (kcal/mol): -1842.663235757
Atomization free energy at 298.15 K (kcal/mol): -1700.509856933