Molecule SMILES: OC(C=O)C1OCC1=O
Rotational constants A, B, C (GHz): 3.41465, 1.12887, 1.02042
Dipole moment mu (Debye): 1.7855
Isotropic polarizability alpha (Bohr^3): 63.52
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1155.8684
Zero-point vibrational energy (Hartree): 0.109468
Internal energy at 0 K (Hartree): -494.892737
Internal energy at 298.15 K (Hartree): -494.884168
Enthalpy at 298.15 K (Hartree): -494.883224
Free energy at 298.15 K (Hartree): -494.926755
Heat capacity at 298.15 K (cal/mol K): 30.218
Atomization energy at 0 K (kcal/mol): -1505.3457728071
Atomization energy at 298.15 K (kcal/mol): -1513.300076891
Atomization enthalpy at 298.15 K (kcal/mol): -1521.597000889
Atomization free energy at 298.15 K (kcal/mol): -1403.41132832