Molecule SMILES: OC1C2OC(C1O)C2=O
Rotational constants A, B, C (GHz): 3.06934, 1.49047, 1.28711
Dipole moment mu (Debye): 1.3697
Isotropic polarizability alpha (Bohr^3): 60.5
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 972.9289
Zero-point vibrational energy (Hartree): 0.112671
Internal energy at 0 K (Hartree): -494.872405
Internal energy at 298.15 K (Hartree): -494.865062
Enthalpy at 298.15 K (Hartree): -494.864118
Free energy at 298.15 K (Hartree): -494.904208
Heat capacity at 298.15 K (cal/mol K): 28.467
Atomization energy at 0 K (kcal/mol): -1492.5872598191
Atomization energy at 298.15 K (kcal/mol): -1501.3108899371
Atomization enthalpy at 298.15 K (kcal/mol): -1509.607813935
Atomization free energy at 298.15 K (kcal/mol): -1389.262882897