Molecule SMILES: CCC1CC(C)CCO1
Rotational constants A, B, C (GHz): 3.08992, 1.00103, 0.80361
Dipole moment mu (Debye): 1.177
Isotropic polarizability alpha (Bohr^3): 89.92
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.331
Electronic spatial extent r2 (Bohr^2): 1543.1118
Zero-point vibrational energy (Hartree): 0.229785
Internal energy at 0 K (Hartree): -389.520885
Internal energy at 298.15 K (Hartree): -389.511138
Enthalpy at 298.15 K (Hartree): -389.510194
Free energy at 298.15 K (Hartree): -389.55514
Heat capacity at 298.15 K (cal/mol K): 37.652
Atomization energy at 0 K (kcal/mol): -2307.8287548581
Atomization energy at 298.15 K (kcal/mol): -2323.9312633071
Atomization enthalpy at 298.15 K (kcal/mol): -2338.158147355
Atomization free energy at 298.15 K (kcal/mol): -2139.9562921601