Molecule SMILES: CC(O)C1OCOC1=O
Rotational constants A, B, C (GHz): 2.48093, 1.53892, 1.23308
Dipole moment mu (Debye): 1.6923
Isotropic polarizability alpha (Bohr^3): 63.69
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1059.4467
Zero-point vibrational energy (Hartree): 0.13528
Internal energy at 0 K (Hartree): -496.135594
Internal energy at 298.15 K (Hartree): -496.126881
Enthalpy at 298.15 K (Hartree): -496.125937
Free energy at 298.15 K (Hartree): -496.169256
Heat capacity at 298.15 K (cal/mol K): 31.544
Atomization energy at 0 K (kcal/mol): -1657.3981061061
Atomization energy at 298.15 K (kcal/mol): -1667.039154382
Atomization enthalpy at 298.15 K (kcal/mol): -1676.52207039
Atomization free energy at 298.15 K (kcal/mol): -1541.8693066431