Molecule SMILES: C1CC2OC2CO1
Rotational constants A, B, C (GHz): 4.15097, 3.24882, 2.19755
Dipole moment mu (Debye): 1.1028
Isotropic polarizability alpha (Bohr^3): 56.06
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3333
Electronic spatial extent r2 (Bohr^2): 621.6934
Zero-point vibrational energy (Hartree): 0.127246
Internal energy at 0 K (Hartree): -345.63757
Internal energy at 298.15 K (Hartree): -345.631836
Enthalpy at 298.15 K (Hartree): -345.630892
Free energy at 298.15 K (Hartree): -345.666945
Heat capacity at 298.15 K (cal/mol K): 22.179
Atomization energy at 0 K (kcal/mol): -1425.931371312
Atomization energy at 298.15 K (kcal/mol): -1435.6646634111
Atomization enthalpy at 298.15 K (kcal/mol): -1443.962842427
Atomization free energy at 298.15 K (kcal/mol): -1326.47872492