Molecule SMILES: CC12COC1C2O
Rotational constants A, B, C (GHz): 3.82361, 2.82753, 2.15141
Dipole moment mu (Debye): 1.8343
Isotropic polarizability alpha (Bohr^3): 56.46
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 663.8801
Zero-point vibrational energy (Hartree): 0.124551
Internal energy at 0 K (Hartree): -345.603646
Internal energy at 298.15 K (Hartree): -345.596955
Enthalpy at 298.15 K (Hartree): -345.596011
Free energy at 298.15 K (Hartree): -345.633826
Heat capacity at 298.15 K (cal/mol K): 25.297
Atomization energy at 0 K (kcal/mol): -1404.6437559961
Atomization energy at 298.15 K (kcal/mol): -1413.776521982
Atomization enthalpy at 298.15 K (kcal/mol): -1422.074700998
Atomization free energy at 298.15 K (kcal/mol): -1305.696254349