Molecule SMILES: CC1OCC(C=O)C1O
Rotational constants A, B, C (GHz): 3.33303, 1.11712, 0.94756
Dipole moment mu (Debye): 3.082
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1261.9875
Zero-point vibrational energy (Hartree): 0.157706
Internal energy at 0 K (Hartree): -460.172906
Internal energy at 298.15 K (Hartree): -460.163452
Enthalpy at 298.15 K (Hartree): -460.162508
Free energy at 298.15 K (Hartree): -460.208174
Heat capacity at 298.15 K (cal/mol K): 33.743
Atomization energy at 0 K (kcal/mol): -1817.1449547631
Atomization energy at 298.15 K (kcal/mol): -1828.098751867
Atomization enthalpy at 298.15 K (kcal/mol): -1838.767659885
Atomization free energy at 298.15 K (kcal/mol): -1689.5089966541