Molecule SMILES: C1C(=O)COCOC1=O
Rotational constants A, B, C (GHz): 2.23077, 1.77134, 1.10986
Dipole moment mu (Debye): 3.8579
Isotropic polarizability alpha (Bohr^3): 62.58
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1045.6467
Zero-point vibrational energy (Hartree): 0.112282
Internal energy at 0 K (Hartree): -494.938738
Internal energy at 298.15 K (Hartree): -494.930893
Enthalpy at 298.15 K (Hartree): -494.929949
Free energy at 298.15 K (Hartree): -494.972007
Heat capacity at 298.15 K (cal/mol K): 28.363
Atomization energy at 0 K (kcal/mol): -1534.2118143161
Atomization energy at 298.15 K (kcal/mol): -1542.6204349161
Atomization enthalpy at 298.15 K (kcal/mol): -1550.917358914
Atomization free energy at 298.15 K (kcal/mol): -1431.807365588