Molecule SMILES: CC(C)C1CC2CC12C
Rotational constants A, B, C (GHz): 2.41819, 1.28881, 1.01232
Dipole moment mu (Debye): 0.2517
Isotropic polarizability alpha (Bohr^3): 92.6
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 1338.1816
Zero-point vibrational energy (Hartree): 0.228048
Internal energy at 0 K (Hartree): -352.343181
Internal energy at 298.15 K (Hartree): -352.333148
Enthalpy at 298.15 K (Hartree): -352.332204
Free energy at 298.15 K (Hartree): -352.377596
Heat capacity at 298.15 K (cal/mol K): 38.919
Atomization energy at 0 K (kcal/mol): -2332.9937482851
Atomization energy at 298.15 K (kcal/mol): -2348.9174166691
Atomization enthalpy at 298.15 K (kcal/mol): -2363.144300717
Atomization free energy at 298.15 K (kcal/mol): -2165.477710699