Molecule SMILES: CC1OC1C1C(O)C1O
Rotational constants A, B, C (GHz): 2.71379, 1.24418, 1.02856
Dipole moment mu (Debye): 2.8316
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0451
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1209.7301
Zero-point vibrational energy (Hartree): 0.156969
Internal energy at 0 K (Hartree): -460.110252
Internal energy at 298.15 K (Hartree): -460.100813
Enthalpy at 298.15 K (Hartree): -460.099869
Free energy at 298.15 K (Hartree): -460.144791
Heat capacity at 298.15 K (cal/mol K): 34.934
Atomization energy at 0 K (kcal/mol): -1777.8290058771
Atomization energy at 298.15 K (kcal/mol): -1788.792215616
Atomization enthalpy at 298.15 K (kcal/mol): -1799.461123634
Atomization free energy at 298.15 K (kcal/mol): -1649.735593707