Molecule SMILES: CC(C)C12CC(C1)C2
Rotational constants A, B, C (GHz): 3.51676, 1.63136, 1.4158
Dipole moment mu (Debye): 0.2005
Isotropic polarizability alpha (Bohr^3): 82.05
HOMO energy (Hartree): -0.2819
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3655
Electronic spatial extent r2 (Bohr^2): 1010.4736
Zero-point vibrational energy (Hartree): 0.200742
Internal energy at 0 K (Hartree): -313.03252
Internal energy at 298.15 K (Hartree): -313.02429
Enthalpy at 298.15 K (Hartree): -313.023346
Free energy at 298.15 K (Hartree): -313.065012
Heat capacity at 298.15 K (cal/mol K): 32.285
Atomization energy at 0 K (kcal/mol): -2042.241845698
Atomization energy at 298.15 K (kcal/mol): -2056.6306270681
Atomization enthalpy at 298.15 K (kcal/mol): -2069.07915061
Atomization free energy at 298.15 K (kcal/mol): -1896.0171884821