Molecule SMILES: CC1CC11CCCCC1
Rotational constants A, B, C (GHz): 3.084, 1.1468, 0.98655
Dipole moment mu (Debye): 0.0954
Isotropic polarizability alpha (Bohr^3): 92.87
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3355
Electronic spatial extent r2 (Bohr^2): 1351.5652
Zero-point vibrational energy (Hartree): 0.23125
Internal energy at 0 K (Hartree): -352.376849
Internal energy at 298.15 K (Hartree): -352.367848
Enthalpy at 298.15 K (Hartree): -352.366904
Free energy at 298.15 K (Hartree): -352.409999
Heat capacity at 298.15 K (cal/mol K): 36.273
Atomization energy at 0 K (kcal/mol): -2354.120721297
Atomization energy at 298.15 K (kcal/mol): -2370.6919789691
Atomization enthalpy at 298.15 K (kcal/mol): -2384.918863017
Atomization free energy at 298.15 K (kcal/mol): -2185.8108848261