Molecule SMILES: COCCOC(=O)C=O
Rotational constants A, B, C (GHz): 3.02088, 0.7805, 0.65844
Dipole moment mu (Debye): 2.5574
Isotropic polarizability alpha (Bohr^3): 67.91
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.0829
HOMO-LUMO gap (Hartree): 0.1804
Electronic spatial extent r2 (Bohr^2): 1683.1942
Zero-point vibrational energy (Hartree): 0.13221
Internal energy at 0 K (Hartree): -496.112399
Internal energy at 298.15 K (Hartree): -496.102246
Enthalpy at 298.15 K (Hartree): -496.101301
Free energy at 298.15 K (Hartree): -496.150038
Heat capacity at 298.15 K (cal/mol K): 33.242
Atomization energy at 0 K (kcal/mol): -1642.8430348511
Atomization energy at 298.15 K (kcal/mol): -1651.580470167
Atomization enthalpy at 298.15 K (kcal/mol): -1661.062758666
Atomization free energy at 298.15 K (kcal/mol): -1529.809838681