Molecule SMILES: OCC1OC2(CC12)C=O
Rotational constants A, B, C (GHz): 3.51248, 1.06554, 0.90032
Dipole moment mu (Debye): 4.1276
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1274.9907
Zero-point vibrational energy (Hartree): 0.134362
Internal energy at 0 K (Hartree): -458.919746
Internal energy at 298.15 K (Hartree): -458.911279
Enthalpy at 298.15 K (Hartree): -458.910335
Free energy at 298.15 K (Hartree): -458.95328
Heat capacity at 298.15 K (cal/mol K): 31.255
Atomization energy at 0 K (kcal/mol): -1658.6273962371
Atomization energy at 298.15 K (kcal/mol): -1668.423439236
Atomization enthalpy at 298.15 K (kcal/mol): -1677.906355244
Atomization free energy at 298.15 K (kcal/mol): -1543.274299294