Molecule SMILES: CC12CC3C4C(C1)C4C23
Rotational constants A, B, C (GHz): 3.01264, 1.85373, 1.59804
Dipole moment mu (Debye): 0.1919
Isotropic polarizability alpha (Bohr^3): 84.28
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0934
HOMO-LUMO gap (Hartree): 0.3295
Electronic spatial extent r2 (Bohr^2): 947.3212
Zero-point vibrational energy (Hartree): 0.185308
Internal energy at 0 K (Hartree): -349.926952
Internal energy at 298.15 K (Hartree): -349.920096
Enthalpy at 298.15 K (Hartree): -349.919152
Free energy at 298.15 K (Hartree): -349.957529
Heat capacity at 298.15 K (cal/mol K): 29.904
Atomization energy at 0 K (kcal/mol): -2072.4915445521
Atomization energy at 298.15 K (kcal/mol): -2086.8545980531
Atomization enthalpy at 298.15 K (kcal/mol): -2098.709498081
Atomization free energy at 298.15 K (kcal/mol): -1929.3090509681