Molecule SMILES: C(C1CO1)C1CCC1
Rotational constants A, B, C (GHz): 5.47524, 1.09479, 0.98021
Dipole moment mu (Debye): 1.6712
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0923
HOMO-LUMO gap (Hartree): 0.3537
Electronic spatial extent r2 (Bohr^2): 1228.8068
Zero-point vibrational energy (Hartree): 0.177348
Internal energy at 0 K (Hartree): -348.972057
Internal energy at 298.15 K (Hartree): -348.963953
Enthalpy at 298.15 K (Hartree): -348.963009
Free energy at 298.15 K (Hartree): -349.005406
Heat capacity at 298.15 K (cal/mol K): 29.96
Atomization energy at 0 K (kcal/mol): -1867.967536182
Atomization energy at 298.15 K (kcal/mol): -1880.657650689
Atomization enthalpy at 298.15 K (kcal/mol): -1891.920182221
Atomization free energy at 298.15 K (kcal/mol): -1735.395592279