Molecule SMILES: O=COCC1OC1C=O
Rotational constants A, B, C (GHz): 4.72056, 0.70899, 0.68899
Dipole moment mu (Debye): 2.1853
Isotropic polarizability alpha (Bohr^3): 64.77
HOMO energy (Hartree): -0.2793
LUMO energy (Hartree): -0.0603
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1568.0562
Zero-point vibrational energy (Hartree): 0.109168
Internal energy at 0 K (Hartree): -494.894193
Internal energy at 298.15 K (Hartree): -494.885135
Enthalpy at 298.15 K (Hartree): -494.884191
Free energy at 298.15 K (Hartree): -494.929968
Heat capacity at 298.15 K (cal/mol K): 30.34
Atomization energy at 0 K (kcal/mol): -1506.2594259111
Atomization energy at 298.15 K (kcal/mol): -1513.906878094
Atomization enthalpy at 298.15 K (kcal/mol): -1522.203802092
Atomization free energy at 298.15 K (kcal/mol): -1405.427514737