Molecule SMILES: CCC1C2C3CC3(C)C12
Rotational constants A, B, C (GHz): 2.95433, 1.21108, 1.07486
Dipole moment mu (Debye): 0.1742
Isotropic polarizability alpha (Bohr^3): 89.87
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0954
HOMO-LUMO gap (Hartree): 0.3472
Electronic spatial extent r2 (Bohr^2): 1277.8543
Zero-point vibrational energy (Hartree): 0.205888
Internal energy at 0 K (Hartree): -351.120274
Internal energy at 298.15 K (Hartree): -351.111228
Enthalpy at 298.15 K (Hartree): -351.110284
Free energy at 298.15 K (Hartree): -351.153817
Heat capacity at 298.15 K (cal/mol K): 35.496
Atomization energy at 0 K (kcal/mol): -2193.460219536
Atomization energy at 298.15 K (kcal/mol): -2208.2261338151
Atomization enthalpy at 298.15 K (kcal/mol): -2221.267025853
Atomization free energy at 298.15 K (kcal/mol): -2038.7679558741