Molecule SMILES: CC1CCC11CC1(C)C
Rotational constants A, B, C (GHz): 2.40749, 1.34251, 1.05519
Dipole moment mu (Debye): 0.1382
Isotropic polarizability alpha (Bohr^3): 93.44
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3257
Electronic spatial extent r2 (Bohr^2): 1306.5205
Zero-point vibrational energy (Hartree): 0.227576
Internal energy at 0 K (Hartree): -352.347692
Internal energy at 298.15 K (Hartree): -352.337491
Enthalpy at 298.15 K (Hartree): -352.336547
Free energy at 298.15 K (Hartree): -352.382187
Heat capacity at 298.15 K (cal/mol K): 39.455
Atomization energy at 0 K (kcal/mol): -2335.824441384
Atomization energy at 298.15 K (kcal/mol): -2351.6426882561
Atomization enthalpy at 298.15 K (kcal/mol): -2365.869572304
Atomization free energy at 298.15 K (kcal/mol): -2168.358604518