Molecule SMILES: C1CC1C2CC2
Rotational constants A, B, C (GHz): 9.20498, 2.24291, 2.01331
Dipole moment mu (Debye): 0.0
Isotropic polarizability alpha (Bohr^3): 60.97
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0925
HOMO-LUMO gap (Hartree): 0.3399
Electronic spatial extent r2 (Bohr^2): 665.6195
Zero-point vibrational energy (Hartree): 0.143702
Internal energy at 0 K (Hartree): -234.469389
Internal energy at 298.15 K (Hartree): -234.463258
Enthalpy at 298.15 K (Hartree): -234.462314
Free energy at 298.15 K (Hartree): -234.499031
Heat capacity at 298.15 K (cal/mol K): 23.14
Atomization energy at 0 K (kcal/mol): -1497.253416743
Atomization energy at 298.15 K (kcal/mol): -1507.626768022
Atomization enthalpy at 298.15 K (kcal/mol): -1516.518570552
Atomization free energy at 298.15 K (kcal/mol): -1394.236519231