Molecule SMILES: OC1CCC1OCC=O
Rotational constants A, B, C (GHz): 3.57509, 0.84514, 0.74604
Dipole moment mu (Debye): 2.9785
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1519.5187
Zero-point vibrational energy (Hartree): 0.156508
Internal energy at 0 K (Hartree): -460.141489
Internal energy at 298.15 K (Hartree): -460.131871
Enthalpy at 298.15 K (Hartree): -460.130927
Free energy at 298.15 K (Hartree): -460.177653
Heat capacity at 298.15 K (cal/mol K): 33.869
Atomization energy at 0 K (kcal/mol): -1797.4305045101
Atomization energy at 298.15 K (kcal/mol): -1808.2813901381
Atomization enthalpy at 298.15 K (kcal/mol): -1818.950298156
Atomization free energy at 298.15 K (kcal/mol): -1670.356794465