Molecule SMILES: CC1OC(=O)C1OC=O
Rotational constants A, B, C (GHz): 2.58739, 1.16502, 0.8738
Dipole moment mu (Debye): 4.3823
Isotropic polarizability alpha (Bohr^3): 63.87
HOMO energy (Hartree): -0.2857
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1272.3118
Zero-point vibrational energy (Hartree): 0.110465
Internal energy at 0 K (Hartree): -494.941779
Internal energy at 298.15 K (Hartree): -494.933095
Enthalpy at 298.15 K (Hartree): -494.932151
Free energy at 298.15 K (Hartree): -494.976433
Heat capacity at 298.15 K (cal/mol K): 29.867
Atomization energy at 0 K (kcal/mol): -1536.1200691851
Atomization energy at 298.15 K (kcal/mol): -1544.002209734
Atomization enthalpy at 298.15 K (kcal/mol): -1552.299133732
Atomization free energy at 298.15 K (kcal/mol): -1434.584720422