Molecule SMILES: COC1CCCC1
Rotational constants A, B, C (GHz): 4.92537, 1.92998, 1.65775
Dipole moment mu (Debye): 0.9944
Isotropic polarizability alpha (Bohr^3): 67.35
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 835.5516
Zero-point vibrational energy (Hartree): 0.172772
Internal energy at 0 K (Hartree): -310.927319
Internal energy at 298.15 K (Hartree): -310.919791
Enthalpy at 298.15 K (Hartree): -310.918846
Free energy at 298.15 K (Hartree): -310.959816
Heat capacity at 298.15 K (cal/mol K): 27.409
Atomization energy at 0 K (kcal/mol): -1743.742089488
Atomization energy at 298.15 K (kcal/mol): -1755.904468926
Atomization enthalpy at 298.15 K (kcal/mol): -1766.574004453
Atomization free energy at 298.15 K (kcal/mol): -1619.762626322