Molecule SMILES: OC1C2(O)COCC12O
Rotational constants A, B, C (GHz): 2.02127, 1.66849, 1.62466
Dipole moment mu (Debye): 2.1994
Isotropic polarizability alpha (Bohr^3): 62.98
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0454
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 970.1114
Zero-point vibrational energy (Hartree): 0.135146
Internal energy at 0 K (Hartree): -496.065175
Internal energy at 298.15 K (Hartree): -496.056759
Enthalpy at 298.15 K (Hartree): -496.055815
Free energy at 298.15 K (Hartree): -496.097452
Heat capacity at 298.15 K (cal/mol K): 32.745
Atomization energy at 0 K (kcal/mol): -1613.2095498351
Atomization energy at 298.15 K (kcal/mol): -1623.036968284
Atomization enthalpy at 298.15 K (kcal/mol): -1632.519884292
Atomization free energy at 298.15 K (kcal/mol): -1496.8116504071