Molecule SMILES: CCC1CC2(CC2)C1C
Rotational constants A, B, C (GHz): 2.59263, 1.13219, 0.95152
Dipole moment mu (Debye): 0.2086
Isotropic polarizability alpha (Bohr^3): 93.06
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3432
Electronic spatial extent r2 (Bohr^2): 1411.2348
Zero-point vibrational energy (Hartree): 0.228645
Internal energy at 0 K (Hartree): -352.341508
Internal energy at 298.15 K (Hartree): -352.331629
Enthalpy at 298.15 K (Hartree): -352.330685
Free energy at 298.15 K (Hartree): -352.375988
Heat capacity at 298.15 K (cal/mol K): 38.378
Atomization energy at 0 K (kcal/mol): -2331.943925728
Atomization energy at 298.15 K (kcal/mol): -2347.9642304981
Atomization enthalpy at 298.15 K (kcal/mol): -2362.191114546
Atomization free energy at 298.15 K (kcal/mol): -2164.4686762271