Molecule SMILES: CC1CCC2CCCC12
Rotational constants A, B, C (GHz): 2.43169, 1.53801, 1.09559
Dipole moment mu (Debye): 0.1412
Isotropic polarizability alpha (Bohr^3): 91.15
HOMO energy (Hartree): -0.2937
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3698
Electronic spatial extent r2 (Bohr^2): 1228.6088
Zero-point vibrational energy (Hartree): 0.232994
Internal energy at 0 K (Hartree): -352.398063
Internal energy at 298.15 K (Hartree): -352.389646
Enthalpy at 298.15 K (Hartree): -352.388702
Free energy at 298.15 K (Hartree): -352.430829
Heat capacity at 298.15 K (cal/mol K): 34.376
Atomization energy at 0 K (kcal/mol): -2367.432697223
Atomization energy at 298.15 K (kcal/mol): -2384.3704201511
Atomization enthalpy at 298.15 K (kcal/mol): -2398.597304199
Atomization free energy at 298.15 K (kcal/mol): -2198.8818972961