Molecule SMILES: CCC1C2CC3(CC3)C12
Rotational constants A, B, C (GHz): 3.16194, 1.12696, 1.02837
Dipole moment mu (Debye): 0.2069
Isotropic polarizability alpha (Bohr^3): 90.09
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0933
HOMO-LUMO gap (Hartree): 0.331
Electronic spatial extent r2 (Bohr^2): 1314.4268
Zero-point vibrational energy (Hartree): 0.20604
Internal energy at 0 K (Hartree): -351.114513
Internal energy at 298.15 K (Hartree): -351.105598
Enthalpy at 298.15 K (Hartree): -351.104653
Free energy at 298.15 K (Hartree): -351.14812
Heat capacity at 298.15 K (cal/mol K): 35.148
Atomization energy at 0 K (kcal/mol): -2189.845140187
Atomization energy at 298.15 K (kcal/mol): -2204.6932581451
Atomization enthalpy at 298.15 K (kcal/mol): -2217.733522674
Atomization free energy at 298.15 K (kcal/mol): -2035.1930371011