Molecule SMILES: CC12C3CC4C(CC13)C24
Rotational constants A, B, C (GHz): 2.63692, 1.82733, 1.74282
Dipole moment mu (Debye): 0.1385
Isotropic polarizability alpha (Bohr^3): 84.09
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0902
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 951.4964
Zero-point vibrational energy (Hartree): 0.186205
Internal energy at 0 K (Hartree): -349.969093
Internal energy at 298.15 K (Hartree): -349.962125
Enthalpy at 298.15 K (Hartree): -349.961181
Free energy at 298.15 K (Hartree): -349.999877
Heat capacity at 298.15 K (cal/mol K): 29.829
Atomization energy at 0 K (kcal/mol): -2098.935401321
Atomization energy at 298.15 K (kcal/mol): -2113.2281738141
Atomization enthalpy at 298.15 K (kcal/mol): -2125.083073842
Atomization free energy at 298.15 K (kcal/mol): -1955.8828021001