Molecule SMILES: OC1COC2CC12
Rotational constants A, B, C (GHz): 4.44274, 2.80782, 2.08059
Dipole moment mu (Debye): 1.4206
Isotropic polarizability alpha (Bohr^3): 55.29
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 644.2851
Zero-point vibrational energy (Hartree): 0.126287
Internal energy at 0 K (Hartree): -345.631685
Internal energy at 298.15 K (Hartree): -345.62552
Enthalpy at 298.15 K (Hartree): -345.624576
Free energy at 298.15 K (Hartree): -345.661471
Heat capacity at 298.15 K (cal/mol K): 23.829
Atomization energy at 0 K (kcal/mol): -1422.238480847
Atomization energy at 298.15 K (kcal/mol): -1431.701316567
Atomization enthalpy at 298.15 K (kcal/mol): -1439.999495583
Atomization free energy at 298.15 K (kcal/mol): -1323.043740654