Molecule SMILES: OC1CC11CCC1
Rotational constants A, B, C (GHz): 4.82894, 2.10641, 1.84174
Dipole moment mu (Debye): 1.2091
Isotropic polarizability alpha (Bohr^3): 64.72
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.328
Electronic spatial extent r2 (Bohr^2): 755.6933
Zero-point vibrational energy (Hartree): 0.148287
Internal energy at 0 K (Hartree): -309.686187
Internal energy at 298.15 K (Hartree): -309.67914
Enthalpy at 298.15 K (Hartree): -309.678196
Free energy at 298.15 K (Hartree): -309.717038
Heat capacity at 298.15 K (cal/mol K): 26.827
Atomization energy at 0 K (kcal/mol): -1592.772209214
Atomization energy at 298.15 K (kcal/mol): -1603.459314993
Atomization enthalpy at 298.15 K (kcal/mol): -1612.943486019
Atomization free energy at 298.15 K (kcal/mol): -1481.130828006