Molecule SMILES: CC(C1CC1)C2CC2
Rotational constants A, B, C (GHz): 3.28516, 1.42137, 1.08272
Dipole moment mu (Debye): 0.1478
Isotropic polarizability alpha (Bohr^3): 81.76
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3523
Electronic spatial extent r2 (Bohr^2): 1169.7225
Zero-point vibrational energy (Hartree): 0.200094
Internal energy at 0 K (Hartree): -313.047335
Internal energy at 298.15 K (Hartree): -313.038516
Enthalpy at 298.15 K (Hartree): -313.037572
Free energy at 298.15 K (Hartree): -313.080818
Heat capacity at 298.15 K (cal/mol K): 33.544
Atomization energy at 0 K (kcal/mol): -2051.538391533
Atomization energy at 298.15 K (kcal/mol): -2065.5575701021
Atomization enthalpy at 298.15 K (kcal/mol): -2078.006093644
Atomization free energy at 298.15 K (kcal/mol): -1905.9355957361