Molecule SMILES: OC1CC23CC(C2)CC13
Rotational constants A, B, C (GHz): 3.00826, 1.55676, 1.39367
Dipole moment mu (Debye): 1.5954
Isotropic polarizability alpha (Bohr^3): 82.25
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3229
Electronic spatial extent r2 (Bohr^2): 1024.2098
Zero-point vibrational energy (Hartree): 0.185066
Internal energy at 0 K (Hartree): -387.037867
Internal energy at 298.15 K (Hartree): -387.030471
Enthalpy at 298.15 K (Hartree): -387.029527
Free energy at 298.15 K (Hartree): -387.069197
Heat capacity at 298.15 K (cal/mol K): 31.211
Atomization energy at 0 K (kcal/mol): -2005.4158525241
Atomization energy at 298.15 K (kcal/mol): -2019.4394236561
Atomization enthalpy at 298.15 K (kcal/mol): -2031.294323684
Atomization free energy at 298.15 K (kcal/mol): -1862.449849545