Molecule SMILES: CC(=O)c1coc(=O)o1
Rotational constants A, B, C (GHz): 4.2989, 1.10898, 0.88644
Dipole moment mu (Debye): 5.4401
Isotropic polarizability alpha (Bohr^3): 62.96
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): -0.0753
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 1208.8488
Zero-point vibrational energy (Hartree): 0.087632
Internal energy at 0 K (Hartree): -493.765438
Internal energy at 298.15 K (Hartree): -493.757469
Enthalpy at 298.15 K (Hartree): -493.756524
Free energy at 298.15 K (Hartree): -493.799112
Heat capacity at 298.15 K (cal/mol K): 27.688
Atomization energy at 0 K (kcal/mol): -1425.8071245301
Atomization energy at 298.15 K (kcal/mol): -1432.360828526
Atomization enthalpy at 298.15 K (kcal/mol): -1439.471133005
Atomization free energy at 298.15 K (kcal/mol): -1337.027778719