Molecule SMILES: CCC1CCC2CC1C2
Rotational constants A, B, C (GHz): 3.10189, 1.17418, 1.02366
Dipole moment mu (Debye): 0.0347
Isotropic polarizability alpha (Bohr^3): 91.78
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.355
Electronic spatial extent r2 (Bohr^2): 1321.2772
Zero-point vibrational energy (Hartree): 0.232264
Internal energy at 0 K (Hartree): -352.365682
Internal energy at 298.15 K (Hartree): -352.357136
Enthalpy at 298.15 K (Hartree): -352.356191
Free energy at 298.15 K (Hartree): -352.398556
Heat capacity at 298.15 K (cal/mol K): 34.799
Atomization energy at 0 K (kcal/mol): -2347.113328294
Atomization energy at 298.15 K (kcal/mol): -2363.9701025611
Atomization enthalpy at 298.15 K (kcal/mol): -2378.1963591
Atomization free energy at 298.15 K (kcal/mol): -2178.630299339