Molecule SMILES: CC1(O)C2OC2C1=O
Rotational constants A, B, C (GHz): 2.69473, 2.38017, 1.78449
Dipole moment mu (Debye): 1.4187
Isotropic polarizability alpha (Bohr^3): 57.64
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 778.7019
Zero-point vibrational energy (Hartree): 0.10444
Internal energy at 0 K (Hartree): -419.642631
Internal energy at 298.15 K (Hartree): -419.635046
Enthalpy at 298.15 K (Hartree): -419.634102
Free energy at 298.15 K (Hartree): -419.674209
Heat capacity at 298.15 K (cal/mol K): 27.958
Atomization energy at 0 K (kcal/mol): -1388.9259105641
Atomization energy at 298.15 K (kcal/mol): -1396.60913076
Atomization enthalpy at 298.15 K (kcal/mol): -1404.313686262
Atomization free energy at 298.15 K (kcal/mol): -1294.8434861941