Molecule SMILES: CC12C3C4CC1C2(C)C34
Rotational constants A, B, C (GHz): 2.36651, 1.86755, 1.56314
Dipole moment mu (Debye): 0.176
Isotropic polarizability alpha (Bohr^3): 85.53
HOMO energy (Hartree): -0.2073
LUMO energy (Hartree): 0.098
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1006.792
Zero-point vibrational energy (Hartree): 0.183228
Internal energy at 0 K (Hartree): -349.927342
Internal energy at 298.15 K (Hartree): -349.919391
Enthalpy at 298.15 K (Hartree): -349.918447
Free energy at 298.15 K (Hartree): -349.959161
Heat capacity at 298.15 K (cal/mol K): 32.377
Atomization energy at 0 K (kcal/mol): -2072.7362730621
Atomization energy at 298.15 K (kcal/mol): -2086.4122042081
Atomization enthalpy at 298.15 K (kcal/mol): -2098.267104236
Atomization free energy at 298.15 K (kcal/mol): -1930.3331456561