Molecule SMILES: CC1OC(C=O)C1O
Rotational constants A, B, C (GHz): 3.41662, 1.72285, 1.42735
Dipole moment mu (Debye): 1.5316
Isotropic polarizability alpha (Bohr^3): 60.85
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 905.681
Zero-point vibrational energy (Hartree): 0.128155
Internal energy at 0 K (Hartree): -420.863479
Internal energy at 298.15 K (Hartree): -420.855287
Enthalpy at 298.15 K (Hartree): -420.854342
Free energy at 298.15 K (Hartree): -420.896599
Heat capacity at 298.15 K (cal/mol K): 29.32
Atomization energy at 0 K (kcal/mol): -1527.167398282
Atomization energy at 298.15 K (kcal/mol): -1536.246826003
Atomization enthalpy at 298.15 K (kcal/mol): -1545.136746006
Atomization free energy at 298.15 K (kcal/mol): -1420.681631018