Molecule SMILES: O=C1CCC2OC2C1=O
Rotational constants A, B, C (GHz): 2.35948, 1.81852, 1.27236
Dipole moment mu (Debye): 5.054
Isotropic polarizability alpha (Bohr^3): 65.94
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0731
HOMO-LUMO gap (Hartree): 0.1667
Electronic spatial extent r2 (Bohr^2): 984.3703
Zero-point vibrational energy (Hartree): 0.112493
Internal energy at 0 K (Hartree): -457.77439
Internal energy at 298.15 K (Hartree): -457.766795
Enthalpy at 298.15 K (Hartree): -457.765851
Free energy at 298.15 K (Hartree): -457.807059
Heat capacity at 298.15 K (cal/mol K): 27.896
Atomization energy at 0 K (kcal/mol): -1567.7578179471
Atomization energy at 298.15 K (kcal/mol): -1576.323943306
Atomization enthalpy at 298.15 K (kcal/mol): -1584.620867304
Atomization free energy at 298.15 K (kcal/mol): -1465.2328874911