Molecule SMILES: OCC1CC11OCC1=O
Rotational constants A, B, C (GHz): 2.70454, 1.27318, 1.10527
Dipole moment mu (Debye): 1.7719
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1147.7017
Zero-point vibrational energy (Hartree): 0.134417
Internal energy at 0 K (Hartree): -458.934776
Internal energy at 298.15 K (Hartree): -458.926247
Enthalpy at 298.15 K (Hartree): -458.925303
Free energy at 298.15 K (Hartree): -458.968398
Heat capacity at 298.15 K (cal/mol K): 31.468
Atomization energy at 0 K (kcal/mol): -1668.0588565071
Atomization energy at 298.15 K (kcal/mol): -1677.815993948
Atomization enthalpy at 298.15 K (kcal/mol): -1687.298909956
Atomization free energy at 298.15 K (kcal/mol): -1552.7609803561