Molecule SMILES: OC1CC11OCC1=O
Rotational constants A, B, C (GHz): 3.65582, 1.74842, 1.44549
Dipole moment mu (Debye): 1.3444
Isotropic polarizability alpha (Bohr^3): 60.06
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 863.2567
Zero-point vibrational energy (Hartree): 0.105096
Internal energy at 0 K (Hartree): -419.643973
Internal energy at 298.15 K (Hartree): -419.636634
Enthalpy at 298.15 K (Hartree): -419.635689
Free energy at 298.15 K (Hartree): -419.675664
Heat capacity at 298.15 K (cal/mol K): 27.069
Atomization energy at 0 K (kcal/mol): -1389.7680276421
Atomization energy at 298.15 K (kcal/mol): -1397.6056150521
Atomization enthalpy at 298.15 K (kcal/mol): -1405.309543045
Atomization free energy at 298.15 K (kcal/mol): -1295.756511789