Molecule SMILES: CC1(OCOC1=O)C=O
Rotational constants A, B, C (GHz): 2.09687, 1.74472, 1.4558
Dipole moment mu (Debye): 1.8934
Isotropic polarizability alpha (Bohr^3): 61.35
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0564
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 972.49
Zero-point vibrational energy (Hartree): 0.110497
Internal energy at 0 K (Hartree): -494.942667
Internal energy at 298.15 K (Hartree): -494.93414
Enthalpy at 298.15 K (Hartree): -494.933196
Free energy at 298.15 K (Hartree): -494.976218
Heat capacity at 298.15 K (cal/mol K): 29.859
Atomization energy at 0 K (kcal/mol): -1536.6772971771
Atomization energy at 298.15 K (kcal/mol): -1544.6579566391
Atomization enthalpy at 298.15 K (kcal/mol): -1552.9548806371
Atomization free energy at 298.15 K (kcal/mol): -1434.4498059871