Molecule SMILES: CCC1C2CC1(CC)C2
Rotational constants A, B, C (GHz): 2.93532, 1.03941, 0.90297
Dipole moment mu (Debye): 0.2689
Isotropic polarizability alpha (Bohr^3): 93.73
HOMO energy (Hartree): -0.2777
LUMO energy (Hartree): 0.0928
HOMO-LUMO gap (Hartree): 0.3705
Electronic spatial extent r2 (Bohr^2): 1469.0116
Zero-point vibrational energy (Hartree): 0.229109
Internal energy at 0 K (Hartree): -352.319898
Internal energy at 298.15 K (Hartree): -352.310157
Enthalpy at 298.15 K (Hartree): -352.309213
Free energy at 298.15 K (Hartree): -352.354715
Heat capacity at 298.15 K (cal/mol K): 37.423
Atomization energy at 0 K (kcal/mol): -2318.3834562381
Atomization energy at 298.15 K (kcal/mol): -2334.4903572501
Atomization enthalpy at 298.15 K (kcal/mol): -2348.717241298
Atomization free energy at 298.15 K (kcal/mol): -2151.1196772701