Molecule SMILES: OCC(OC=O)C1CO1
Rotational constants A, B, C (GHz): 2.74101, 0.99671, 0.7966
Dipole moment mu (Debye): 2.3044
Isotropic polarizability alpha (Bohr^3): 66.21
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1393.0286
Zero-point vibrational energy (Hartree): 0.133929
Internal energy at 0 K (Hartree): -496.084046
Internal energy at 298.15 K (Hartree): -496.0748
Enthalpy at 298.15 K (Hartree): -496.073856
Free energy at 298.15 K (Hartree): -496.119671
Heat capacity at 298.15 K (cal/mol K): 32.129
Atomization energy at 0 K (kcal/mol): -1625.0512721741
Atomization energy at 298.15 K (kcal/mol): -1634.357858153
Atomization enthalpy at 298.15 K (kcal/mol): -1643.840774161
Atomization free energy at 298.15 K (kcal/mol): -1510.754272878