Molecule SMILES: CCC1(CCCCC1)C
Rotational constants A, B, C (GHz): 2.73933, 1.11096, 1.00598
Dipole moment mu (Debye): 0.0584
Isotropic polarizability alpha (Bohr^3): 95.09
HOMO energy (Hartree): -0.2822
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3578
Electronic spatial extent r2 (Bohr^2): 1398.3151
Zero-point vibrational energy (Hartree): 0.253992
Internal energy at 0 K (Hartree): -353.592034
Internal energy at 298.15 K (Hartree): -353.582238
Enthalpy at 298.15 K (Hartree): -353.581294
Free energy at 298.15 K (Hartree): -353.625859
Heat capacity at 298.15 K (cal/mol K): 39.363
Atomization energy at 0 K (kcal/mol): -2488.8086255481
Atomization energy at 298.15 K (kcal/mol): -2506.6581190531
Atomization enthalpy at 298.15 K (kcal/mol): -2522.070995111
Atomization free energy at 298.15 K (kcal/mol): -2307.55139588