Molecule SMILES: CC12CCCC11CC2C1
Rotational constants A, B, C (GHz): 2.395, 1.85198, 1.52915
Dipole moment mu (Debye): 0.2537
Isotropic polarizability alpha (Bohr^3): 88.95
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3352
Electronic spatial extent r2 (Bohr^2): 1025.4748
Zero-point vibrational energy (Hartree): 0.208435
Internal energy at 0 K (Hartree): -351.100853
Internal energy at 298.15 K (Hartree): -351.093077
Enthalpy at 298.15 K (Hartree): -351.092132
Free energy at 298.15 K (Hartree): -351.132561
Heat capacity at 298.15 K (cal/mol K): 32.866
Atomization energy at 0 K (kcal/mol): -2181.273367247
Atomization energy at 298.15 K (kcal/mol): -2196.8362179561
Atomization enthalpy at 298.15 K (kcal/mol): -2209.876482485
Atomization free energy at 298.15 K (kcal/mol): -2025.4296245701