Molecule SMILES: CCOC1C2CCC12
Rotational constants A, B, C (GHz): 4.36798, 1.28181, 1.22136
Dipole moment mu (Debye): 0.9986
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 1105.6431
Zero-point vibrational energy (Hartree): 0.177057
Internal energy at 0 K (Hartree): -348.967784
Internal energy at 298.15 K (Hartree): -348.959591
Enthalpy at 298.15 K (Hartree): -348.958647
Free energy at 298.15 K (Hartree): -349.000812
Heat capacity at 298.15 K (cal/mol K): 30.521
Atomization energy at 0 K (kcal/mol): -1865.286190225
Atomization energy at 298.15 K (kcal/mol): -1877.920456431
Atomization enthalpy at 298.15 K (kcal/mol): -1889.182987963
Atomization free energy at 298.15 K (kcal/mol): -1732.512815933