Molecule SMILES: OC1(COCC1=O)C=O
Rotational constants A, B, C (GHz): 2.41438, 1.52905, 1.26322
Dipole moment mu (Debye): 2.5805
Isotropic polarizability alpha (Bohr^3): 63.15
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0659
HOMO-LUMO gap (Hartree): 0.1834
Electronic spatial extent r2 (Bohr^2): 1021.2929
Zero-point vibrational energy (Hartree): 0.110653
Internal energy at 0 K (Hartree): -494.915211
Internal energy at 298.15 K (Hartree): -494.906988
Enthalpy at 298.15 K (Hartree): -494.906044
Free energy at 298.15 K (Hartree): -494.948282
Heat capacity at 298.15 K (cal/mol K): 30.004
Atomization energy at 0 K (kcal/mol): -1519.4484100731
Atomization energy at 298.15 K (kcal/mol): -1527.6198322711
Atomization enthalpy at 298.15 K (kcal/mol): -1535.916756269
Atomization free energy at 298.15 K (kcal/mol): -1416.919714563