Molecule SMILES: CCC1(O)C(O)C1OC
Rotational constants A, B, C (GHz): 2.02328, 1.22752, 1.14522
Dipole moment mu (Debye): 1.1958
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1270.795
Zero-point vibrational energy (Hartree): 0.178879
Internal energy at 0 K (Hartree): -461.326229
Internal energy at 298.15 K (Hartree): -461.315443
Enthalpy at 298.15 K (Hartree): -461.314499
Free energy at 298.15 K (Hartree): -461.361915
Heat capacity at 298.15 K (cal/mol K): 39.002
Atomization energy at 0 K (kcal/mol): -1913.0138972561
Atomization energy at 298.15 K (kcal/mol): -1924.90895786
Atomization enthalpy at 298.15 K (kcal/mol): -1936.763857888
Atomization free energy at 298.15 K (kcal/mol): -1772.269276137