Molecule SMILES: CC12C3CC(C13)C2(C)C
Rotational constants A, B, C (GHz): 2.12485, 1.88403, 1.47453
Dipole moment mu (Debye): 0.2798
Isotropic polarizability alpha (Bohr^3): 88.68
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0881
HOMO-LUMO gap (Hartree): 0.3266
Electronic spatial extent r2 (Bohr^2): 1066.003
Zero-point vibrational energy (Hartree): 0.205167
Internal energy at 0 K (Hartree): -351.119174
Internal energy at 298.15 K (Hartree): -351.110277
Enthalpy at 298.15 K (Hartree): -351.109333
Free energy at 298.15 K (Hartree): -351.151657
Heat capacity at 298.15 K (cal/mol K): 36.067
Atomization energy at 0 K (kcal/mol): -2192.769959636
Atomization energy at 298.15 K (kcal/mol): -2207.6293727561
Atomization enthalpy at 298.15 K (kcal/mol): -2220.670264794
Atomization free energy at 298.15 K (kcal/mol): -2037.4125364341