Molecule SMILES: CC12CC3(CCC3C1)C2
Rotational constants A, B, C (GHz): 3.56469, 1.39187, 1.25513
Dipole moment mu (Debye): 0.1106
Isotropic polarizability alpha (Bohr^3): 90.26
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0889
HOMO-LUMO gap (Hartree): 0.3448
Electronic spatial extent r2 (Bohr^2): 1122.3415
Zero-point vibrational energy (Hartree): 0.208141
Internal energy at 0 K (Hartree): -351.120699
Internal energy at 298.15 K (Hartree): -351.113017
Enthalpy at 298.15 K (Hartree): -351.112073
Free energy at 298.15 K (Hartree): -351.152036
Heat capacity at 298.15 K (cal/mol K): 32.982
Atomization energy at 0 K (kcal/mol): -2193.726910861
Atomization energy at 298.15 K (kcal/mol): -2209.3487474161
Atomization enthalpy at 298.15 K (kcal/mol): -2222.389639454
Atomization free energy at 298.15 K (kcal/mol): -2037.6503623451