Molecule SMILES: C1C2C3C4CC=CC13C24
Rotational constants A, B, C (GHz): 3.49736, 1.91643, 1.47497
Dipole moment mu (Debye): 0.2514
Isotropic polarizability alpha (Bohr^3): 84.1
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 919.0772
Zero-point vibrational energy (Hartree): 0.162303
Internal energy at 0 K (Hartree): -348.687675
Internal energy at 298.15 K (Hartree): -348.681489
Enthalpy at 298.15 K (Hartree): -348.680545
Free energy at 298.15 K (Hartree): -348.717698
Heat capacity at 298.15 K (cal/mol K): 27.236
Atomization energy at 0 K (kcal/mol): -1922.6856934731
Atomization energy at 298.15 K (kcal/mol): -1935.6920725161
Atomization enthalpy at 298.15 K (kcal/mol): -1946.360980534
Atomization free energy at 298.15 K (kcal/mol): -1792.526521675