Molecule SMILES: CCC1CC2C(C)C2C1
Rotational constants A, B, C (GHz): 3.01841, 0.99942, 0.97845
Dipole moment mu (Debye): 0.1273
Isotropic polarizability alpha (Bohr^3): 92.04
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3299
Electronic spatial extent r2 (Bohr^2): 1424.919
Zero-point vibrational energy (Hartree): 0.230166
Internal energy at 0 K (Hartree): -352.36566
Internal energy at 298.15 K (Hartree): -352.356101
Enthalpy at 298.15 K (Hartree): -352.355157
Free energy at 298.15 K (Hartree): -352.400245
Heat capacity at 298.15 K (cal/mol K): 36.994
Atomization energy at 0 K (kcal/mol): -2347.099523096
Atomization energy at 298.15 K (kcal/mol): -2363.3206307461
Atomization enthalpy at 298.15 K (kcal/mol): -2377.547514794
Atomization free energy at 298.15 K (kcal/mol): -2179.69016204