Molecule SMILES: CC(C)C12CC1CC2
Rotational constants A, B, C (GHz): 3.54149, 1.56707, 1.33523
Dipole moment mu (Debye): 0.3355
Isotropic polarizability alpha (Bohr^3): 81.74
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3266
Electronic spatial extent r2 (Bohr^2): 1047.3219
Zero-point vibrational energy (Hartree): 0.200103
Internal energy at 0 K (Hartree): -313.051614
Internal energy at 298.15 K (Hartree): -313.043004
Enthalpy at 298.15 K (Hartree): -313.042059
Free energy at 298.15 K (Hartree): -313.084457
Heat capacity at 298.15 K (cal/mol K): 33.32
Atomization energy at 0 K (kcal/mol): -2054.223502544
Atomization energy at 298.15 K (kcal/mol): -2068.3738304941
Atomization enthalpy at 298.15 K (kcal/mol): -2080.821726527
Atomization free energy at 298.15 K (kcal/mol): -1908.219100987