Molecule SMILES: CC12OC1C1OC1C2=O
Rotational constants A, B, C (GHz): 2.67993, 1.93191, 1.31459
Dipole moment mu (Debye): 3.5629
Isotropic polarizability alpha (Bohr^3): 64.13
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0551
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 941.8553
Zero-point vibrational energy (Hartree): 0.111219
Internal energy at 0 K (Hartree): -457.733293
Internal energy at 298.15 K (Hartree): -457.72583
Enthalpy at 298.15 K (Hartree): -457.724886
Free energy at 298.15 K (Hartree): -457.765147
Heat capacity at 298.15 K (cal/mol K): 28.3
Atomization energy at 0 K (kcal/mol): -1541.9690805741
Atomization energy at 298.15 K (kcal/mol): -1550.618037121
Atomization enthalpy at 298.15 K (kcal/mol): -1558.9149611191
Atomization free energy at 298.15 K (kcal/mol): -1438.932730283