Molecule SMILES: OCCC1COC(=O)O1
Rotational constants A, B, C (GHz): 4.04956, 0.8246, 0.71641
Dipole moment mu (Debye): 3.9831
Isotropic polarizability alpha (Bohr^3): 64.92
HOMO energy (Hartree): -0.2802
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1511.6038
Zero-point vibrational energy (Hartree): 0.136114
Internal energy at 0 K (Hartree): -496.145627
Internal energy at 298.15 K (Hartree): -496.136887
Enthalpy at 298.15 K (Hartree): -496.135943
Free energy at 298.15 K (Hartree): -496.180264
Heat capacity at 298.15 K (cal/mol K): 30.681
Atomization energy at 0 K (kcal/mol): -1663.6939039031
Atomization energy at 298.15 K (kcal/mol): -1673.318009436
Atomization enthalpy at 298.15 K (kcal/mol): -1682.800925444
Atomization free energy at 298.15 K (kcal/mol): -1548.776925715