Molecule SMILES: OCC1OC2CC12C=O
Rotational constants A, B, C (GHz): 3.50894, 1.05797, 0.93279
Dipole moment mu (Debye): 0.9719
Isotropic polarizability alpha (Bohr^3): 70.2
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1251.196
Zero-point vibrational energy (Hartree): 0.134273
Internal energy at 0 K (Hartree): -458.921304
Internal energy at 298.15 K (Hartree): -458.912749
Enthalpy at 298.15 K (Hartree): -458.911805
Free energy at 298.15 K (Hartree): -458.954887
Heat capacity at 298.15 K (cal/mol K): 31.375
Atomization energy at 0 K (kcal/mol): -1659.6050552591
Atomization energy at 298.15 K (kcal/mol): -1669.3458774661
Atomization enthalpy at 298.15 K (kcal/mol): -1678.828793474
Atomization free energy at 298.15 K (kcal/mol): -1544.282706257