Molecule SMILES: CC12CC3C4CC(C14)C23
Rotational constants A, B, C (GHz): 3.24754, 1.8298, 1.52992
Dipole moment mu (Debye): 0.1407
Isotropic polarizability alpha (Bohr^3): 85.22
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0902
HOMO-LUMO gap (Hartree): 0.343
Electronic spatial extent r2 (Bohr^2): 956.9124
Zero-point vibrational energy (Hartree): 0.185468
Internal energy at 0 K (Hartree): -349.917995
Internal energy at 298.15 K (Hartree): -349.911268
Enthalpy at 298.15 K (Hartree): -349.910324
Free energy at 298.15 K (Hartree): -349.948503
Heat capacity at 298.15 K (cal/mol K): 29.337
Atomization energy at 0 K (kcal/mol): -2066.8709464391
Atomization energy at 298.15 K (kcal/mol): -2081.3149486011
Atomization enthalpy at 298.15 K (kcal/mol): -2093.169848629
Atomization free energy at 298.15 K (kcal/mol): -1923.6451547341