Molecule SMILES: CC1C(=O)OCOC1=O
Rotational constants A, B, C (GHz): 2.20736, 1.93102, 1.11896
Dipole moment mu (Debye): 3.2174
Isotropic polarizability alpha (Bohr^3): 61.28
HOMO energy (Hartree): -0.2871
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1032.2248
Zero-point vibrational energy (Hartree): 0.112518
Internal energy at 0 K (Hartree): -494.973578
Internal energy at 298.15 K (Hartree): -494.965694
Enthalpy at 298.15 K (Hartree): -494.96475
Free energy at 298.15 K (Hartree): -495.006294
Heat capacity at 298.15 K (cal/mol K): 28.742
Atomization energy at 0 K (kcal/mol): -1556.0742278761
Atomization energy at 298.15 K (kcal/mol): -1564.458375625
Atomization enthalpy at 298.15 K (kcal/mol): -1572.755299623
Atomization free energy at 298.15 K (kcal/mol): -1453.3227666711