Molecule SMILES: OC1COC(=O)C1C=O
Rotational constants A, B, C (GHz): 2.32531, 1.72652, 1.12047
Dipole moment mu (Debye): 3.601
Isotropic polarizability alpha (Bohr^3): 61.22
HOMO energy (Hartree): -0.277
LUMO energy (Hartree): -0.0529
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1038.3475
Zero-point vibrational energy (Hartree): 0.112335
Internal energy at 0 K (Hartree): -494.947614
Internal energy at 298.15 K (Hartree): -494.939747
Enthalpy at 298.15 K (Hartree): -494.938803
Free energy at 298.15 K (Hartree): -494.980468
Heat capacity at 298.15 K (cal/mol K): 28.691
Atomization energy at 0 K (kcal/mol): -1539.7815842001
Atomization energy at 298.15 K (kcal/mol): -1548.176399602
Atomization enthalpy at 298.15 K (kcal/mol): -1556.4733236
Atomization free energy at 298.15 K (kcal/mol): -1437.1167192371