Molecule SMILES: C1C2CC3C4CCC13C24
Rotational constants A, B, C (GHz): 3.28839, 1.91464, 1.6141
Dipole moment mu (Debye): 0.0796
Isotropic polarizability alpha (Bohr^3): 85.19
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0983
HOMO-LUMO gap (Hartree): 0.3501
Electronic spatial extent r2 (Bohr^2): 920.4326
Zero-point vibrational energy (Hartree): 0.187615
Internal energy at 0 K (Hartree): -349.925133
Internal energy at 298.15 K (Hartree): -349.919017
Enthalpy at 298.15 K (Hartree): -349.918073
Free energy at 298.15 K (Hartree): -349.955056
Heat capacity at 298.15 K (cal/mol K): 27.657
Atomization energy at 0 K (kcal/mol): -2071.3501056811
Atomization energy at 298.15 K (kcal/mol): -2086.1775158421
Atomization enthalpy at 298.15 K (kcal/mol): -2098.03241587
Atomization free energy at 298.15 K (kcal/mol): -1927.7572212111