Molecule SMILES: CC1CCC2(C)CCC12
Rotational constants A, B, C (GHz): 2.50853, 1.4165, 1.20107
Dipole moment mu (Debye): 0.1341
Isotropic polarizability alpha (Bohr^3): 91.57
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3508
Electronic spatial extent r2 (Bohr^2): 1217.5448
Zero-point vibrational energy (Hartree): 0.230412
Internal energy at 0 K (Hartree): -352.376075
Internal energy at 298.15 K (Hartree): -352.366992
Enthalpy at 298.15 K (Hartree): -352.366048
Free energy at 298.15 K (Hartree): -352.409276
Heat capacity at 298.15 K (cal/mol K): 36.581
Atomization energy at 0 K (kcal/mol): -2353.6350293311
Atomization energy at 298.15 K (kcal/mol): -2370.1548312651
Atomization enthalpy at 298.15 K (kcal/mol): -2384.381715313
Atomization free energy at 298.15 K (kcal/mol): -2185.357195819