Molecule SMILES: CC1CC2CC(C2)C1
Rotational constants A, B, C (GHz): 3.66185, 1.77005, 1.53871
Dipole moment mu (Debye): 0.1212
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3519
Electronic spatial extent r2 (Bohr^2): 950.9723
Zero-point vibrational energy (Hartree): 0.20385
Internal energy at 0 K (Hartree): -313.078286
Internal energy at 298.15 K (Hartree): -313.071109
Enthalpy at 298.15 K (Hartree): -313.070165
Free energy at 298.15 K (Hartree): -313.109181
Heat capacity at 298.15 K (cal/mol K): 29.846
Atomization energy at 0 K (kcal/mol): -2070.960422592
Atomization energy at 298.15 K (kcal/mol): -2086.009970939
Atomization enthalpy at 298.15 K (kcal/mol): -2098.458494481
Atomization free energy at 298.15 K (kcal/mol): -1923.733633503