Molecule SMILES: OC1(C=O)C2OC2C1=O
Rotational constants A, B, C (GHz): 2.70426, 1.51077, 1.26142
Dipole moment mu (Debye): 3.6726
Isotropic polarizability alpha (Bohr^3): 60.43
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0731
HOMO-LUMO gap (Hartree): 0.1771
Electronic spatial extent r2 (Bohr^2): 980.4568
Zero-point vibrational energy (Hartree): 0.086127
Internal energy at 0 K (Hartree): -493.661828
Internal energy at 298.15 K (Hartree): -493.654018
Enthalpy at 298.15 K (Hartree): -493.653074
Free energy at 298.15 K (Hartree): -493.694405
Heat capacity at 298.15 K (cal/mol K): 28.395
Atomization energy at 0 K (kcal/mol): -1360.7909170401
Atomization energy at 298.15 K (kcal/mol): -1367.444394967
Atomization enthalpy at 298.15 K (kcal/mol): -1374.555326955
Atomization free energy at 298.15 K (kcal/mol): -1271.323193856