Molecule SMILES: OC1COC(=O)C2OC12
Rotational constants A, B, C (GHz): 2.88472, 1.62206, 1.23745
Dipole moment mu (Debye): 3.8008
Isotropic polarizability alpha (Bohr^3): 60.74
HOMO energy (Hartree): -0.2779
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 979.6948
Zero-point vibrational energy (Hartree): 0.113258
Internal energy at 0 K (Hartree): -494.903527
Internal energy at 298.15 K (Hartree): -494.89613
Enthalpy at 298.15 K (Hartree): -494.895186
Free energy at 298.15 K (Hartree): -494.935697
Heat capacity at 298.15 K (cal/mol K): 27.934
Atomization energy at 0 K (kcal/mol): -1512.1165949171
Atomization energy at 298.15 K (kcal/mol): -1520.8063395491
Atomization enthalpy at 298.15 K (kcal/mol): -1529.103263547
Atomization free energy at 298.15 K (kcal/mol): -1409.0225137981