Molecule SMILES: O=C1OC2COC2C1=O
Rotational constants A, B, C (GHz): 2.84298, 1.74762, 1.24116
Dipole moment mu (Debye): 5.0594
Isotropic polarizability alpha (Bohr^3): 58.81
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0982
HOMO-LUMO gap (Hartree): 0.1592
Electronic spatial extent r2 (Bohr^2): 944.4499
Zero-point vibrational energy (Hartree): 0.089567
Internal energy at 0 K (Hartree): -493.712169
Internal energy at 298.15 K (Hartree): -493.705275
Enthalpy at 298.15 K (Hartree): -493.704331
Free energy at 298.15 K (Hartree): -493.744079
Heat capacity at 298.15 K (cal/mol K): 25.197
Atomization energy at 0 K (kcal/mol): -1392.3803476091
Atomization energy at 298.15 K (kcal/mol): -1399.6086237801
Atomization enthalpy at 298.15 K (kcal/mol): -1406.719555768
Atomization free energy at 298.15 K (kcal/mol): -1302.494075922