Molecule SMILES: CC12CC3C4C(C14)C23
Rotational constants A, B, C (GHz): 3.76934, 2.51794, 2.06943
Dipole moment mu (Debye): 0.1229
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0942
HOMO-LUMO gap (Hartree): 0.3289
Electronic spatial extent r2 (Bohr^2): 741.366
Zero-point vibrational energy (Hartree): 0.155268
Internal energy at 0 K (Hartree): -310.600649
Internal energy at 298.15 K (Hartree): -310.594535
Enthalpy at 298.15 K (Hartree): -310.59359
Free energy at 298.15 K (Hartree): -310.630282
Heat capacity at 298.15 K (cal/mol K): 26.06
Atomization energy at 0 K (kcal/mol): -1771.924146187
Atomization energy at 298.15 K (kcal/mol): -1784.0865256251
Atomization enthalpy at 298.15 K (kcal/mol): -1794.162437638
Atomization free energy at 298.15 K (kcal/mol): -1650.6473642841