Molecule SMILES: CCC12CC3C(CC13)C2
Rotational constants A, B, C (GHz): 3.29489, 1.33215, 1.27366
Dipole moment mu (Debye): 0.0878
Isotropic polarizability alpha (Bohr^3): 88.73
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3521
Electronic spatial extent r2 (Bohr^2): 1143.2666
Zero-point vibrational energy (Hartree): 0.208283
Internal energy at 0 K (Hartree): -351.133841
Internal energy at 298.15 K (Hartree): -351.126031
Enthalpy at 298.15 K (Hartree): -351.125087
Free energy at 298.15 K (Hartree): -351.165939
Heat capacity at 298.15 K (cal/mol K): 32.444
Atomization energy at 0 K (kcal/mol): -2201.9736341391
Atomization energy at 298.15 K (kcal/mol): -2217.5151495421
Atomization enthalpy at 298.15 K (kcal/mol): -2230.55604158
Atomization free energy at 298.15 K (kcal/mol): -2046.374619972