Molecule SMILES: COC(C=O)C=O
Rotational constants A, B, C (GHz): 3.90626, 2.07715, 1.45287
Dipole moment mu (Debye): 2.2647
Isotropic polarizability alpha (Bohr^3): 52.12
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0542
HOMO-LUMO gap (Hartree): 0.197
Electronic spatial extent r2 (Bohr^2): 801.6864
Zero-point vibrational energy (Hartree): 0.09774
Internal energy at 0 K (Hartree): -381.585428
Internal energy at 298.15 K (Hartree): -381.577564
Enthalpy at 298.15 K (Hartree): -381.576619
Free energy at 298.15 K (Hartree): -381.617877
Heat capacity at 298.15 K (cal/mol K): 25.801
Atomization energy at 0 K (kcal/mol): -1256.878564185
Atomization energy at 298.15 K (kcal/mol): -1263.497529117
Atomization enthalpy at 298.15 K (kcal/mol): -1270.609088614
Atomization free energy at 298.15 K (kcal/mol): -1172.4698185591