Molecule SMILES: CC1CC2(C)CCCC12
Rotational constants A, B, C (GHz): 2.25144, 1.54967, 1.13571
Dipole moment mu (Debye): 0.0781
Isotropic polarizability alpha (Bohr^3): 91.81
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3484
Electronic spatial extent r2 (Bohr^2): 1233.402
Zero-point vibrational energy (Hartree): 0.230383
Internal energy at 0 K (Hartree): -352.373046
Internal energy at 298.15 K (Hartree): -352.363915
Enthalpy at 298.15 K (Hartree): -352.362971
Free energy at 298.15 K (Hartree): -352.406474
Heat capacity at 298.15 K (cal/mol K): 36.592
Atomization energy at 0 K (kcal/mol): -2351.73430457
Atomization energy at 298.15 K (kcal/mol): -2368.2239860721
Atomization enthalpy at 298.15 K (kcal/mol): -2382.45087012
Atomization free energy at 298.15 K (kcal/mol): -2183.5989156011