Molecule SMILES: OC(C=O)(C=O)C1CO1
Rotational constants A, B, C (GHz): 1.96886, 1.60846, 1.16853
Dipole moment mu (Debye): 1.2313
Isotropic polarizability alpha (Bohr^3): 63.01
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0708
HOMO-LUMO gap (Hartree): 0.1934
Electronic spatial extent r2 (Bohr^2): 1078.5492
Zero-point vibrational energy (Hartree): 0.108558
Internal energy at 0 K (Hartree): -494.881145
Internal energy at 298.15 K (Hartree): -494.872213
Enthalpy at 298.15 K (Hartree): -494.871268
Free energy at 298.15 K (Hartree): -494.915289
Heat capacity at 298.15 K (cal/mol K): 31.468
Atomization energy at 0 K (kcal/mol): -1498.0716884791
Atomization energy at 298.15 K (kcal/mol): -1505.798206796
Atomization enthalpy at 298.15 K (kcal/mol): -1514.094503285
Atomization free energy at 298.15 K (kcal/mol): -1396.216310126