Molecule SMILES: CC1OCC1(O)CO
Rotational constants A, B, C (GHz): 3.4775, 1.55557, 1.35618
Dipole moment mu (Debye): 3.1631
Isotropic polarizability alpha (Bohr^3): 63.76
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.053
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 974.1666
Zero-point vibrational energy (Hartree): 0.151903
Internal energy at 0 K (Hartree): -422.053029
Internal energy at 298.15 K (Hartree): -422.044204
Enthalpy at 298.15 K (Hartree): -422.043259
Free energy at 298.15 K (Hartree): -422.08638
Heat capacity at 298.15 K (cal/mol K): 32.219
Atomization energy at 0 K (kcal/mol): -1645.769109318
Atomization energy at 298.15 K (kcal/mol): -1656.2284293301
Atomization enthalpy at 298.15 K (kcal/mol): -1666.304341343
Atomization free energy at 298.15 K (kcal/mol): -1526.057334861