Molecule SMILES: CC1CCC1C1(C)CC1
Rotational constants A, B, C (GHz): 2.49534, 1.26765, 1.10267
Dipole moment mu (Debye): 0.1813
Isotropic polarizability alpha (Bohr^3): 91.85
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3334
Electronic spatial extent r2 (Bohr^2): 1288.3711
Zero-point vibrational energy (Hartree): 0.228808
Internal energy at 0 K (Hartree): -352.339653
Internal energy at 298.15 K (Hartree): -352.329902
Enthalpy at 298.15 K (Hartree): -352.328958
Free energy at 298.15 K (Hartree): -352.373731
Heat capacity at 298.15 K (cal/mol K): 38.219
Atomization energy at 0 K (kcal/mol): -2330.779896533
Atomization energy at 298.15 K (kcal/mol): -2346.8805224551
Atomization enthalpy at 298.15 K (kcal/mol): -2361.107406503
Atomization free energy at 298.15 K (kcal/mol): -2163.0523884141