Molecule SMILES: CCCCCC1CCC1
Rotational constants A, B, C (GHz): 5.99682, 0.48558, 0.46755
Dipole moment mu (Debye): 0.0984
Isotropic polarizability alpha (Bohr^3): 97.81
HOMO energy (Hartree): -0.2804
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.3694
Electronic spatial extent r2 (Bohr^2): 2486.3266
Zero-point vibrational energy (Hartree): 0.25212
Internal energy at 0 K (Hartree): -353.561619
Internal energy at 298.15 K (Hartree): -353.550769
Enthalpy at 298.15 K (Hartree): -353.549825
Free energy at 298.15 K (Hartree): -353.598673
Heat capacity at 298.15 K (cal/mol K): 39.738
Atomization energy at 0 K (kcal/mol): -2469.7229393131
Atomization energy at 298.15 K (kcal/mol): -2486.9110383321
Atomization enthalpy at 298.15 K (kcal/mol): -2502.32391439
Atomization free energy at 298.15 K (kcal/mol): -2290.4919362061