Molecule SMILES: CC(O)C1C2OC2C1=O
Rotational constants A, B, C (GHz): 2.51283, 1.52809, 1.20558
Dipole moment mu (Debye): 3.8613
Isotropic polarizability alpha (Bohr^3): 68.15
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1069.2276
Zero-point vibrational energy (Hartree): 0.133951
Internal energy at 0 K (Hartree): -458.930857
Internal energy at 298.15 K (Hartree): -458.922431
Enthalpy at 298.15 K (Hartree): -458.921487
Free energy at 298.15 K (Hartree): -458.964009
Heat capacity at 298.15 K (cal/mol K): 31.658
Atomization energy at 0 K (kcal/mol): -1665.5996487361
Atomization energy at 298.15 K (kcal/mol): -1675.4214196041
Atomization enthalpy at 298.15 K (kcal/mol): -1684.9043356121
Atomization free energy at 298.15 K (kcal/mol): -1550.006843355