Molecule SMILES: C1OC1C12C3CC1CC23
Rotational constants A, B, C (GHz): 3.73535, 1.28354, 1.20746
Dipole moment mu (Debye): 1.6364
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3238
Electronic spatial extent r2 (Bohr^2): 1098.5354
Zero-point vibrational energy (Hartree): 0.160643
Internal energy at 0 K (Hartree): -385.812836
Internal energy at 298.15 K (Hartree): -385.805508
Enthalpy at 298.15 K (Hartree): -385.804564
Free energy at 298.15 K (Hartree): -385.845071
Heat capacity at 298.15 K (cal/mol K): 28.928
Atomization energy at 0 K (kcal/mol): -1864.5494946591
Atomization energy at 298.15 K (kcal/mol): -1876.838630915
Atomization enthalpy at 298.15 K (kcal/mol): -1887.507538933
Atomization free energy at 298.15 K (kcal/mol): -1735.522349097