Molecule SMILES: CCC1CC2(C)CCC12
Rotational constants A, B, C (GHz): 2.91497, 1.1062, 0.94426
Dipole moment mu (Debye): 0.1233
Isotropic polarizability alpha (Bohr^3): 92.77
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3362
Electronic spatial extent r2 (Bohr^2): 1411.2778
Zero-point vibrational energy (Hartree): 0.229009
Internal energy at 0 K (Hartree): -352.344269
Internal energy at 298.15 K (Hartree): -352.334611
Enthalpy at 298.15 K (Hartree): -352.333667
Free energy at 298.15 K (Hartree): -352.378729
Heat capacity at 298.15 K (cal/mol K): 37.507
Atomization energy at 0 K (kcal/mol): -2333.676478077
Atomization energy at 298.15 K (kcal/mol): -2349.8354623361
Atomization enthalpy at 298.15 K (kcal/mol): -2364.062346384
Atomization free energy at 298.15 K (kcal/mol): -2166.1886783961