Molecule SMILES: CC1CC23CC(C2)CC13
Rotational constants A, B, C (GHz): 2.958, 1.52612, 1.35914
Dipole moment mu (Debye): 0.0849
Isotropic polarizability alpha (Bohr^3): 89.58
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3386
Electronic spatial extent r2 (Bohr^2): 1083.4311
Zero-point vibrational energy (Hartree): 0.208799
Internal energy at 0 K (Hartree): -351.112268
Internal energy at 298.15 K (Hartree): -351.104654
Enthalpy at 298.15 K (Hartree): -351.10371
Free energy at 298.15 K (Hartree): -351.143736
Heat capacity at 298.15 K (cal/mol K): 32.36
Atomization energy at 0 K (kcal/mol): -2188.436382482
Atomization energy at 298.15 K (kcal/mol): -2204.1008896491
Atomization enthalpy at 298.15 K (kcal/mol): -2217.141781687
Atomization free energy at 298.15 K (kcal/mol): -2032.442037645