Molecule SMILES: CC1(C)C2CCCC12C
Rotational constants A, B, C (GHz): 2.15928, 1.57226, 1.25641
Dipole moment mu (Debye): 0.1104
Isotropic polarizability alpha (Bohr^3): 92.38
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1198.2047
Zero-point vibrational energy (Hartree): 0.229273
Internal energy at 0 K (Hartree): -352.369823
Internal energy at 298.15 K (Hartree): -352.359957
Enthalpy at 298.15 K (Hartree): -352.359012
Free energy at 298.15 K (Hartree): -352.403636
Heat capacity at 298.15 K (cal/mol K): 38.474
Atomization energy at 0 K (kcal/mol): -2349.711843063
Atomization energy at 298.15 K (kcal/mol): -2365.7403054501
Atomization enthalpy at 298.15 K (kcal/mol): -2379.966561989
Atomization free energy at 298.15 K (kcal/mol): -2181.8180450591