Molecule SMILES: COC1CCC11CO1
Rotational constants A, B, C (GHz): 3.36377, 1.65871, 1.26083
Dipole moment mu (Debye): 2.1493
Isotropic polarizability alpha (Bohr^3): 68.73
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 1004.0934
Zero-point vibrational energy (Hartree): 0.152539
Internal energy at 0 K (Hartree): -384.895259
Internal energy at 298.15 K (Hartree): -384.887153
Enthalpy at 298.15 K (Hartree): -384.886209
Free energy at 298.15 K (Hartree): -384.928021
Heat capacity at 298.15 K (cal/mol K): 29.657
Atomization energy at 0 K (kcal/mol): -1683.4428671511
Atomization energy at 298.15 K (kcal/mol): -1694.3539936431
Atomization enthalpy at 298.15 K (kcal/mol): -1704.430533165
Atomization free energy at 298.15 K (kcal/mol): -1563.617513565