Molecule SMILES: C1CC23CCOC2C3O1
Rotational constants A, B, C (GHz): 3.69148, 1.42338, 1.21681
Dipole moment mu (Debye): 2.2943
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): 0.0889
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1055.516
Zero-point vibrational energy (Hartree): 0.161956
Internal energy at 0 K (Hartree): -423.010712
Internal energy at 298.15 K (Hartree): -423.003531
Enthalpy at 298.15 K (Hartree): -423.002586
Free energy at 298.15 K (Hartree): -423.042126
Heat capacity at 298.15 K (cal/mol K): 28.698
Atomization energy at 0 K (kcal/mol): -1852.0426127801
Atomization energy at 298.15 K (kcal/mol): -1864.4233653501
Atomization enthalpy at 298.15 K (kcal/mol): -1875.0916458591
Atomization free energy at 298.15 K (kcal/mol): -1722.2442586571