Molecule SMILES: CC1(COCOC1)CO
Rotational constants A, B, C (GHz): 2.97543, 1.18705, 1.08216
Dipole moment mu (Debye): 1.3375
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1206.4574
Zero-point vibrational energy (Hartree): 0.18307
Internal energy at 0 K (Hartree): -461.358303
Internal energy at 298.15 K (Hartree): -461.349266
Enthalpy at 298.15 K (Hartree): -461.348322
Free energy at 298.15 K (Hartree): -461.391635
Heat capacity at 298.15 K (cal/mol K): 34.653
Atomization energy at 0 K (kcal/mol): -1933.1406209221
Atomization energy at 298.15 K (kcal/mol): -1946.133194767
Atomization enthalpy at 298.15 K (kcal/mol): -1957.988094795
Atomization free energy at 298.15 K (kcal/mol): -1790.918843617