Molecule SMILES: OC12CC1OC2
Rotational constants A, B, C (GHz): 6.50004, 3.85598, 3.01225
Dipole moment mu (Debye): 2.2569
Isotropic polarizability alpha (Bohr^3): 45.92
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 464.135
Zero-point vibrational energy (Hartree): 0.095993
Internal energy at 0 K (Hartree): -306.309029
Internal energy at 298.15 K (Hartree): -306.303682
Enthalpy at 298.15 K (Hartree): -306.302738
Free energy at 298.15 K (Hartree): -306.337396
Heat capacity at 298.15 K (cal/mol K): 20.187
Atomization energy at 0 K (kcal/mol): -1123.959607805
Atomization energy at 298.15 K (kcal/mol): -1131.269460146
Atomization enthalpy at 298.15 K (kcal/mol): -1137.789278656
Atomization free energy at 298.15 K (kcal/mol): -1046.372512518