Molecule SMILES: CC12C3C4C5C(C15)C2C34
Rotational constants A, B, C (GHz): 2.89298, 2.21783, 1.79713
Dipole moment mu (Debye): 0.0742
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 855.863
Zero-point vibrational energy (Hartree): 0.161576
Internal energy at 0 K (Hartree): -348.702079
Internal energy at 298.15 K (Hartree): -348.695826
Enthalpy at 298.15 K (Hartree): -348.694882
Free energy at 298.15 K (Hartree): -348.732125
Heat capacity at 298.15 K (cal/mol K): 27.674
Atomization energy at 0 K (kcal/mol): -1931.7243331091
Atomization energy at 298.15 K (kcal/mol): -1944.6886690491
Atomization enthalpy at 298.15 K (kcal/mol): -1955.357577067
Atomization free energy at 298.15 K (kcal/mol): -1801.5795940181