Molecule SMILES: C1C2C1C1C3C4C3C1C24
Rotational constants A, B, C (GHz): 3.57654, 1.91253, 1.83017
Dipole moment mu (Debye): 0.1679
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0956
HOMO-LUMO gap (Hartree): 0.3348
Electronic spatial extent r2 (Bohr^2): 843.7334
Zero-point vibrational energy (Hartree): 0.163366
Internal energy at 0 K (Hartree): -348.691482
Internal energy at 298.15 K (Hartree): -348.685773
Enthalpy at 298.15 K (Hartree): -348.684829
Free energy at 298.15 K (Hartree): -348.721043
Heat capacity at 298.15 K (cal/mol K): 26.15
Atomization energy at 0 K (kcal/mol): -1925.0746202361
Atomization energy at 298.15 K (kcal/mol): -1938.3803210721
Atomization enthalpy at 298.15 K (kcal/mol): -1949.04922909
Atomization free energy at 298.15 K (kcal/mol): -1794.6255392801