Molecule SMILES: CC12C3CC4C(CC14)C23
Rotational constants A, B, C (GHz): 2.59627, 2.13454, 1.63696
Dipole moment mu (Debye): 0.088
Isotropic polarizability alpha (Bohr^3): 84.59
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.1007
HOMO-LUMO gap (Hartree): 0.3453
Electronic spatial extent r2 (Bohr^2): 933.4474
Zero-point vibrational energy (Hartree): 0.18626
Internal energy at 0 K (Hartree): -349.95284
Internal energy at 298.15 K (Hartree): -349.946121
Enthalpy at 298.15 K (Hartree): -349.945177
Free energy at 298.15 K (Hartree): -349.983382
Heat capacity at 298.15 K (cal/mol K): 29.211
Atomization energy at 0 K (kcal/mol): -2088.736497544
Atomization energy at 298.15 K (kcal/mol): -2103.1855197781
Atomization enthalpy at 298.15 K (kcal/mol): -2115.040419806
Atomization free energy at 298.15 K (kcal/mol): -1945.5320411451