Molecule SMILES: C1C2C3C2C2C4C1C4C32
Rotational constants A, B, C (GHz): 2.84418, 2.4052, 1.83771
Dipole moment mu (Debye): 0.0785
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 828.5302
Zero-point vibrational energy (Hartree): 0.164069
Internal energy at 0 K (Hartree): -348.697269
Internal energy at 298.15 K (Hartree): -348.691639
Enthalpy at 298.15 K (Hartree): -348.690695
Free energy at 298.15 K (Hartree): -348.726736
Heat capacity at 298.15 K (cal/mol K): 25.84
Atomization energy at 0 K (kcal/mol): -1928.706014819
Atomization energy at 298.15 K (kcal/mol): -1942.0612888661
Atomization enthalpy at 298.15 K (kcal/mol): -1952.730196884
Atomization free energy at 298.15 K (kcal/mol): -1798.1979480171