Molecule SMILES: CC1(CCC1)CC2CC2
Rotational constants A, B, C (GHz): 3.20915, 0.94274, 0.89192
Dipole moment mu (Debye): 0.1119
Isotropic polarizability alpha (Bohr^3): 92.47
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3439
Electronic spatial extent r2 (Bohr^2): 1484.4892
Zero-point vibrational energy (Hartree): 0.229092
Internal energy at 0 K (Hartree): -352.338003
Internal energy at 298.15 K (Hartree): -352.328359
Enthalpy at 298.15 K (Hartree): -352.327415
Free energy at 298.15 K (Hartree): -352.372615
Heat capacity at 298.15 K (cal/mol K): 37.594
Atomization energy at 0 K (kcal/mol): -2329.7445066831
Atomization energy at 298.15 K (kcal/mol): -2345.9122760681
Atomization enthalpy at 298.15 K (kcal/mol): -2360.139160116
Atomization free energy at 298.15 K (kcal/mol): -2162.3520883701