Molecule SMILES: C1CC11C2CC1CC2
Rotational constants A, B, C (GHz): 3.67079, 1.98784, 1.83178
Dipole moment mu (Debye): 0.0539
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): 0.0972
HOMO-LUMO gap (Hartree): 0.3619
Electronic spatial extent r2 (Bohr^2): 845.0421
Zero-point vibrational energy (Hartree): 0.180017
Internal energy at 0 K (Hartree): -311.84547
Internal energy at 298.15 K (Hartree): -311.838861
Enthalpy at 298.15 K (Hartree): -311.837917
Free energy at 298.15 K (Hartree): -311.875741
Heat capacity at 298.15 K (cal/mol K): 27.787
Atomization energy at 0 K (kcal/mol): -1925.208907162
Atomization energy at 298.15 K (kcal/mol): -1938.8377751331
Atomization enthalpy at 298.15 K (kcal/mol): -1950.100306665
Atomization free energy at 298.15 K (kcal/mol): -1790.9615142291