Molecule SMILES: CC1CC2OC2CC1O
Rotational constants A, B, C (GHz): 2.55758, 1.54428, 1.2735
Dipole moment mu (Debye): 2.8243
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3307
Electronic spatial extent r2 (Bohr^2): 1091.3237
Zero-point vibrational energy (Hartree): 0.184255
Internal energy at 0 K (Hartree): -424.232394
Internal energy at 298.15 K (Hartree): -424.224179
Enthalpy at 298.15 K (Hartree): -424.223235
Free energy at 298.15 K (Hartree): -424.264669
Heat capacity at 298.15 K (cal/mol K): 33.052
Atomization energy at 0 K (kcal/mol): -1990.8074430041
Atomization energy at 298.15 K (kcal/mol): -2004.316456756
Atomization enthalpy at 298.15 K (kcal/mol): -2016.171356784
Atomization free energy at 298.15 K (kcal/mol): -1848.1784123581