Molecule SMILES: CC(C)C1C2CC2C1C
Rotational constants A, B, C (GHz): 2.29968, 1.38434, 1.0198
Dipole moment mu (Debye): 0.249
Isotropic polarizability alpha (Bohr^3): 91.96
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3307
Electronic spatial extent r2 (Bohr^2): 1314.2277
Zero-point vibrational energy (Hartree): 0.228306
Internal energy at 0 K (Hartree): -352.336941
Internal energy at 298.15 K (Hartree): -352.326965
Enthalpy at 298.15 K (Hartree): -352.326021
Free energy at 298.15 K (Hartree): -352.371377
Heat capacity at 298.15 K (cal/mol K): 38.642
Atomization energy at 0 K (kcal/mol): -2329.0780921251
Atomization energy at 298.15 K (kcal/mol): -2345.0375285221
Atomization enthalpy at 298.15 K (kcal/mol): -2359.26441257
Atomization free energy at 298.15 K (kcal/mol): -2161.5752322281