Molecule SMILES: CC1OC2CC2(O)C1O
Rotational constants A, B, C (GHz): 2.65989, 1.48504, 1.23688
Dipole moment mu (Debye): 1.9434
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1081.5754
Zero-point vibrational energy (Hartree): 0.157777
Internal energy at 0 K (Hartree): -460.140785
Internal energy at 298.15 K (Hartree): -460.131948
Enthalpy at 298.15 K (Hartree): -460.131004
Free energy at 298.15 K (Hartree): -460.173787
Heat capacity at 298.15 K (cal/mol K): 34.36
Atomization energy at 0 K (kcal/mol): -1796.9887381741
Atomization energy at 298.15 K (kcal/mol): -1808.3297083311
Atomization enthalpy at 298.15 K (kcal/mol): -1818.9986163491
Atomization free energy at 298.15 K (kcal/mol): -1667.930844671