Molecule SMILES: C1C(=O)COC(O1)C=O
Rotational constants A, B, C (GHz): 4.51816, 1.01339, 0.86971
Dipole moment mu (Debye): 1.0083
Isotropic polarizability alpha (Bohr^3): 62.57
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1247.5994
Zero-point vibrational energy (Hartree): 0.110513
Internal energy at 0 K (Hartree): -494.905151
Internal energy at 298.15 K (Hartree): -494.896844
Enthalpy at 298.15 K (Hartree): -494.8959
Free energy at 298.15 K (Hartree): -494.939203
Heat capacity at 298.15 K (cal/mol K): 29.112
Atomization energy at 0 K (kcal/mol): -1513.1356695331
Atomization energy at 298.15 K (kcal/mol): -1521.254380975
Atomization enthalpy at 298.15 K (kcal/mol): -1529.551304973
Atomization free energy at 298.15 K (kcal/mol): -1411.2225603521