Molecule SMILES: O=CC1OCCC(=O)O1
Rotational constants A, B, C (GHz): 3.05433, 1.22954, 0.92047
Dipole moment mu (Debye): 3.9563
Isotropic polarizability alpha (Bohr^3): 62.93
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): -0.0516
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1195.0978
Zero-point vibrational energy (Hartree): 0.1115
Internal energy at 0 K (Hartree): -494.934342
Internal energy at 298.15 K (Hartree): -494.926189
Enthalpy at 298.15 K (Hartree): -494.925245
Free energy at 298.15 K (Hartree): -494.968384
Heat capacity at 298.15 K (cal/mol K): 28.664
Atomization energy at 0 K (kcal/mol): -1531.4532847521
Atomization energy at 298.15 K (kcal/mol): -1539.66863258
Atomization enthalpy at 298.15 K (kcal/mol): -1547.965556578
Atomization free energy at 298.15 K (kcal/mol): -1429.5339004811