Molecule SMILES: OCC(=O)C1OC2CC12
Rotational constants A, B, C (GHz): 4.02249, 0.99895, 0.99349
Dipole moment mu (Debye): 3.5324
Isotropic polarizability alpha (Bohr^3): 68.65
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1244.4796
Zero-point vibrational energy (Hartree): 0.13422
Internal energy at 0 K (Hartree): -458.919432
Internal energy at 298.15 K (Hartree): -458.911075
Enthalpy at 298.15 K (Hartree): -458.910131
Free energy at 298.15 K (Hartree): -458.953215
Heat capacity at 298.15 K (cal/mol K): 30.798
Atomization energy at 0 K (kcal/mol): -1658.430358411
Atomization energy at 298.15 K (kcal/mol): -1668.2954274
Atomization enthalpy at 298.15 K (kcal/mol): -1677.778343408
Atomization free energy at 298.15 K (kcal/mol): -1543.233511209