Molecule SMILES: C1C(=O)OCC(=O)O1
Rotational constants A, B, C (GHz): 4.99918, 1.65699, 1.31293
Dipole moment mu (Debye): 2.254
Isotropic polarizability alpha (Bohr^3): 51.11
HOMO energy (Hartree): -0.2894
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 847.2695
Zero-point vibrational energy (Hartree): 0.084261
Internal energy at 0 K (Hartree): -455.670184
Internal energy at 298.15 K (Hartree): -455.663593
Enthalpy at 298.15 K (Hartree): -455.662649
Free energy at 298.15 K (Hartree): -455.701448
Heat capacity at 298.15 K (cal/mol K): 23.404
Atomization energy at 0 K (kcal/mol): -1269.8824331921
Atomization energy at 298.15 K (kcal/mol): -1276.411664337
Atomization enthalpy at 298.15 K (kcal/mol): -1282.930227829
Atomization free energy at 298.15 K (kcal/mol): -1188.7179090961