Molecule SMILES: C1C2C1C13CC4C1C2C34
Rotational constants A, B, C (GHz): 3.86718, 1.82771, 1.59706
Dipole moment mu (Debye): 0.2427
Isotropic polarizability alpha (Bohr^3): 82.24
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0917
HOMO-LUMO gap (Hartree): 0.3379
Electronic spatial extent r2 (Bohr^2): 890.082
Zero-point vibrational energy (Hartree): 0.162395
Internal energy at 0 K (Hartree): -348.645418
Internal energy at 298.15 K (Hartree): -348.639551
Enthalpy at 298.15 K (Hartree): -348.638607
Free energy at 298.15 K (Hartree): -348.675108
Heat capacity at 298.15 K (cal/mol K): 26.583
Atomization energy at 0 K (kcal/mol): -1896.16904566
Atomization energy at 298.15 K (kcal/mol): -1909.3756000741
Atomization enthalpy at 298.15 K (kcal/mol): -1920.044508092
Atomization free energy at 298.15 K (kcal/mol): -1765.8009133651