Molecule SMILES: CC1(O)CC2(CC2O)C1
Rotational constants A, B, C (GHz): 3.13324, 1.11063, 0.98647
Dipole moment mu (Debye): 1.3158
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1281.6775
Zero-point vibrational energy (Hartree): 0.180092
Internal energy at 0 K (Hartree): -424.198406
Internal energy at 298.15 K (Hartree): -424.188857
Enthalpy at 298.15 K (Hartree): -424.187913
Free energy at 298.15 K (Hartree): -424.232327
Heat capacity at 298.15 K (cal/mol K): 37.183
Atomization energy at 0 K (kcal/mol): -1969.479667112
Atomization energy at 298.15 K (kcal/mol): -1982.151583858
Atomization enthalpy at 298.15 K (kcal/mol): -1994.006483886
Atomization free energy at 298.15 K (kcal/mol): -1827.88351628