Molecule SMILES: OC1(C=O)C2OCOC12
Rotational constants A, B, C (GHz): 3.96865, 1.20401, 1.18
Dipole moment mu (Debye): 1.9777
Isotropic polarizability alpha (Bohr^3): 64.08
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1053.2108
Zero-point vibrational energy (Hartree): 0.111401
Internal energy at 0 K (Hartree): -494.86873
Internal energy at 298.15 K (Hartree): -494.860925
Enthalpy at 298.15 K (Hartree): -494.859981
Free energy at 298.15 K (Hartree): -494.901254
Heat capacity at 298.15 K (cal/mol K): 28.771
Atomization energy at 0 K (kcal/mol): -1490.2811642441
Atomization energy at 298.15 K (kcal/mol): -1498.714885204
Atomization enthalpy at 298.15 K (kcal/mol): -1507.011809202
Atomization free energy at 298.15 K (kcal/mol): -1387.4092213111