Molecule SMILES: OC1C2C(=O)OCC12O
Rotational constants A, B, C (GHz): 2.50027, 1.54203, 1.35276
Dipole moment mu (Debye): 4.1863
Isotropic polarizability alpha (Bohr^3): 60.88
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 983.3494
Zero-point vibrational energy (Hartree): 0.112032
Internal energy at 0 K (Hartree): -494.912148
Internal energy at 298.15 K (Hartree): -494.90421
Enthalpy at 298.15 K (Hartree): -494.903266
Free energy at 298.15 K (Hartree): -494.94442
Heat capacity at 298.15 K (cal/mol K): 30.053
Atomization energy at 0 K (kcal/mol): -1517.5263500061
Atomization energy at 298.15 K (kcal/mol): -1525.876612269
Atomization enthalpy at 298.15 K (kcal/mol): -1534.173536267
Atomization free energy at 298.15 K (kcal/mol): -1414.496274805