Molecule SMILES: C1OC1C1CC2CC2O1
Rotational constants A, B, C (GHz): 3.15976, 1.39066, 1.33082
Dipole moment mu (Debye): 1.4679
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1049.3963
Zero-point vibrational energy (Hartree): 0.16043
Internal energy at 0 K (Hartree): -422.987752
Internal energy at 298.15 K (Hartree): -422.980129
Enthalpy at 298.15 K (Hartree): -422.979185
Free energy at 298.15 K (Hartree): -423.020149
Heat capacity at 298.15 K (cal/mol K): 29.703
Atomization energy at 0 K (kcal/mol): -1837.6350061401
Atomization energy at 298.15 K (kcal/mol): -1849.738399732
Atomization enthalpy at 298.15 K (kcal/mol): -1860.40730775
Atomization free energy at 298.15 K (kcal/mol): -1708.453493364