Molecule SMILES: CCC1C2CC2CC1C
Rotational constants A, B, C (GHz): 2.49259, 1.30586, 1.06709
Dipole moment mu (Debye): 0.2401
Isotropic polarizability alpha (Bohr^3): 91.34
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3337
Electronic spatial extent r2 (Bohr^2): 1295.5529
Zero-point vibrational energy (Hartree): 0.230533
Internal energy at 0 K (Hartree): -352.363413
Internal energy at 298.15 K (Hartree): -352.354058
Enthalpy at 298.15 K (Hartree): -352.353113
Free energy at 298.15 K (Hartree): -352.397002
Heat capacity at 298.15 K (cal/mol K): 37.028
Atomization energy at 0 K (kcal/mol): -2345.689510373
Atomization energy at 298.15 K (kcal/mol): -2362.0386298591
Atomization enthalpy at 298.15 K (kcal/mol): -2376.264886398
Atomization free energy at 298.15 K (kcal/mol): -2177.655150353