Molecule SMILES: CCC1(C)C2CC2C1C
Rotational constants A, B, C (GHz): 2.10494, 1.37108, 1.27647
Dipole moment mu (Debye): 0.1924
Isotropic polarizability alpha (Bohr^3): 91.84
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3341
Electronic spatial extent r2 (Bohr^2): 1240.8379
Zero-point vibrational energy (Hartree): 0.228248
Internal energy at 0 K (Hartree): -352.338279
Internal energy at 298.15 K (Hartree): -352.328342
Enthalpy at 298.15 K (Hartree): -352.327397
Free energy at 298.15 K (Hartree): -352.372314
Heat capacity at 298.15 K (cal/mol K): 38.994
Atomization energy at 0 K (kcal/mol): -2329.917699167
Atomization energy at 298.15 K (kcal/mol): -2345.9016084151
Atomization enthalpy at 298.15 K (kcal/mol): -2360.127864954
Atomization free energy at 298.15 K (kcal/mol): -2162.1632081611