Molecule SMILES: OCCC12COC1CO2
Rotational constants A, B, C (GHz): 3.57989, 0.99366, 0.88991
Dipole moment mu (Debye): 0.9191
Isotropic polarizability alpha (Bohr^3): 71.24
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1335.5372
Zero-point vibrational energy (Hartree): 0.158318
Internal energy at 0 K (Hartree): -460.108624
Internal energy at 298.15 K (Hartree): -460.099786
Enthalpy at 298.15 K (Hartree): -460.098842
Free energy at 298.15 K (Hartree): -460.142833
Heat capacity at 298.15 K (cal/mol K): 32.226
Atomization energy at 0 K (kcal/mol): -1776.8074212251
Atomization energy at 298.15 K (kcal/mol): -1788.147763873
Atomization enthalpy at 298.15 K (kcal/mol): -1798.816671891
Atomization free energy at 298.15 K (kcal/mol): -1648.5069310851