Molecule SMILES: C1C2C3C4C5CC13C2C45
Rotational constants A, B, C (GHz): 3.45974, 2.11888, 1.8445
Dipole moment mu (Debye): 0.2462
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.1023
HOMO-LUMO gap (Hartree): 0.3523
Electronic spatial extent r2 (Bohr^2): 825.843
Zero-point vibrational energy (Hartree): 0.164037
Internal energy at 0 K (Hartree): -348.696763
Internal energy at 298.15 K (Hartree): -348.691301
Enthalpy at 298.15 K (Hartree): -348.690357
Free energy at 298.15 K (Hartree): -348.726069
Heat capacity at 298.15 K (cal/mol K): 25.376
Atomization energy at 0 K (kcal/mol): -1928.388495265
Atomization energy at 298.15 K (kcal/mol): -1941.8491908241
Atomization enthalpy at 298.15 K (kcal/mol): -1952.518098842
Atomization free energy at 298.15 K (kcal/mol): -1797.7793995141