Molecule SMILES: CCC(C)C12CC1CC2
Rotational constants A, B, C (GHz): 3.11809, 1.01996, 0.89304
Dipole moment mu (Debye): 0.2983
Isotropic polarizability alpha (Bohr^3): 92.86
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3254
Electronic spatial extent r2 (Bohr^2): 1462.8935
Zero-point vibrational energy (Hartree): 0.228776
Internal energy at 0 K (Hartree): -352.338501
Internal energy at 298.15 K (Hartree): -352.328593
Enthalpy at 298.15 K (Hartree): -352.327648
Free energy at 298.15 K (Hartree): -352.373311
Heat capacity at 298.15 K (cal/mol K): 38.106
Atomization energy at 0 K (kcal/mol): -2330.0570061651
Atomization energy at 298.15 K (kcal/mol): -2346.0591131741
Atomization enthalpy at 298.15 K (kcal/mol): -2360.285369713
Atomization free energy at 298.15 K (kcal/mol): -2162.7888346341