Molecule SMILES: COC1CCC1
Rotational constants A, B, C (GHz): 8.62281, 2.36504, 2.02665
Dipole moment mu (Debye): 1.0403
Isotropic polarizability alpha (Bohr^3): 57.2
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0871
HOMO-LUMO gap (Hartree): 0.3316
Electronic spatial extent r2 (Bohr^2): 657.4853
Zero-point vibrational energy (Hartree): 0.143075
Internal energy at 0 K (Hartree): -271.612772
Internal energy at 298.15 K (Hartree): -271.606218
Enthalpy at 298.15 K (Hartree): -271.605273
Free energy at 298.15 K (Hartree): -271.642958
Heat capacity at 298.15 K (cal/mol K): 23.494
Atomization energy at 0 K (kcal/mol): -1450.551686927
Atomization energy at 298.15 K (kcal/mol): -1460.65897439
Atomization enthalpy at 298.15 K (kcal/mol): -1469.550149411
Atomization free energy at 298.15 K (kcal/mol): -1347.620130639