Molecule SMILES: C1CC2(CC2)C3(C1)CC3
Rotational constants A, B, C (GHz): 2.02717, 1.93666, 1.25489
Dipole moment mu (Debye): 0.2428
Isotropic polarizability alpha (Bohr^3): 88.56
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0895
HOMO-LUMO gap (Hartree): 0.3343
Electronic spatial extent r2 (Bohr^2): 1120.3412
Zero-point vibrational energy (Hartree): 0.207464
Internal energy at 0 K (Hartree): -351.145929
Internal energy at 298.15 K (Hartree): -351.137487
Enthalpy at 298.15 K (Hartree): -351.136543
Free energy at 298.15 K (Hartree): -351.179245
Heat capacity at 298.15 K (cal/mol K): 34.088
Atomization energy at 0 K (kcal/mol): -2209.5589629311
Atomization energy at 298.15 K (kcal/mol): -2224.7038926461
Atomization enthalpy at 298.15 K (kcal/mol): -2237.744784684
Atomization free energy at 298.15 K (kcal/mol): -2054.724254726