Molecule SMILES: CC1(CCCCCC1)C
Rotational constants A, B, C (GHz): 2.24232, 1.3571, 1.09973
Dipole moment mu (Debye): 0.1127
Isotropic polarizability alpha (Bohr^3): 94.66
HOMO energy (Hartree): -0.2892
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.3586
Electronic spatial extent r2 (Bohr^2): 1309.8886
Zero-point vibrational energy (Hartree): 0.254168
Internal energy at 0 K (Hartree): -353.582704
Internal energy at 298.15 K (Hartree): -353.572978
Enthalpy at 298.15 K (Hartree): -353.572034
Free energy at 298.15 K (Hartree): -353.616245
Heat capacity at 298.15 K (cal/mol K): 39.31
Atomization energy at 0 K (kcal/mol): -2482.953966578
Atomization energy at 298.15 K (kcal/mol): -2500.8473857131
Atomization enthalpy at 298.15 K (kcal/mol): -2516.260261771
Atomization free energy at 298.15 K (kcal/mol): -2301.518524354