Molecule SMILES: C1C2C3C2C2C1C32
Rotational constants A, B, C (GHz): 4.40559, 4.3555, 3.24966
Dipole moment mu (Debye): 0.0269
Isotropic polarizability alpha (Bohr^3): 61.98
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.0936
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 514.9266
Zero-point vibrational energy (Hartree): 0.128173
Internal energy at 0 K (Hartree): -271.336957
Internal energy at 298.15 K (Hartree): -271.332362
Enthalpy at 298.15 K (Hartree): -271.331418
Free energy at 298.15 K (Hartree): -271.364834
Heat capacity at 298.15 K (cal/mol K): 20.053
Atomization energy at 0 K (kcal/mol): -1510.645713821
Atomization energy at 298.15 K (kcal/mol): -1521.094993689
Atomization enthalpy at 298.15 K (kcal/mol): -1529.393172705
Atomization free energy at 298.15 K (kcal/mol): -1410.765106291