Molecule SMILES: CC1CC1C1C2CC1C2
Rotational constants A, B, C (GHz): 3.45453, 1.12549, 1.02066
Dipole moment mu (Debye): 0.208
Isotropic polarizability alpha (Bohr^3): 89.82
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0892
HOMO-LUMO gap (Hartree): 0.3496
Electronic spatial extent r2 (Bohr^2): 1295.0657
Zero-point vibrational energy (Hartree): 0.207096
Internal energy at 0 K (Hartree): -351.089177
Internal energy at 298.15 K (Hartree): -351.080771
Enthalpy at 298.15 K (Hartree): -351.079827
Free energy at 298.15 K (Hartree): -351.122484
Heat capacity at 298.15 K (cal/mol K): 33.515
Atomization energy at 0 K (kcal/mol): -2173.9465721631
Atomization energy at 298.15 K (kcal/mol): -2189.1140922021
Atomization enthalpy at 298.15 K (kcal/mol): -2202.15498424
Atomization free energy at 298.15 K (kcal/mol): -2019.106216377