Molecule SMILES: CC1CC11CC(C)C1C
Rotational constants A, B, C (GHz): 2.24663, 1.27988, 1.12985
Dipole moment mu (Debye): 0.1541
Isotropic polarizability alpha (Bohr^3): 92.91
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3345
Electronic spatial extent r2 (Bohr^2): 1304.6297
Zero-point vibrational energy (Hartree): 0.227843
Internal energy at 0 K (Hartree): -352.345113
Internal energy at 298.15 K (Hartree): -352.334987
Enthalpy at 298.15 K (Hartree): -352.334042
Free energy at 298.15 K (Hartree): -352.379702
Heat capacity at 298.15 K (cal/mol K): 39.154
Atomization energy at 0 K (kcal/mol): -2334.2060956731
Atomization energy at 298.15 K (kcal/mol): -2350.0714057201
Atomization enthalpy at 298.15 K (kcal/mol): -2364.297662259
Atomization free energy at 298.15 K (kcal/mol): -2166.7992446531