Molecule SMILES: O=C1OC2CC1OC2=O
Rotational constants A, B, C (GHz): 3.31435, 1.5183, 1.5146
Dipole moment mu (Debye): 4.4491
Isotropic polarizability alpha (Bohr^3): 57.31
HOMO energy (Hartree): -0.2862
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 887.4605
Zero-point vibrational energy (Hartree): 0.091255
Internal energy at 0 K (Hartree): -493.762533
Internal energy at 298.15 K (Hartree): -493.756352
Enthalpy at 298.15 K (Hartree): -493.755408
Free energy at 298.15 K (Hartree): -493.793262
Heat capacity at 298.15 K (cal/mol K): 24.062
Atomization energy at 0 K (kcal/mol): -1423.9842108851
Atomization energy at 298.15 K (kcal/mol): -1431.659900973
Atomization enthalpy at 298.15 K (kcal/mol): -1438.770832961
Atomization free energy at 298.15 K (kcal/mol): -1333.3568510691