Molecule SMILES: OC1CCCC(=O)C1=O
Rotational constants A, B, C (GHz): 2.22285, 1.68373, 1.03938
Dipole moment mu (Debye): 3.5616
Isotropic polarizability alpha (Bohr^3): 69.15
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0795
HOMO-LUMO gap (Hartree): 0.1682
Electronic spatial extent r2 (Bohr^2): 1120.9648
Zero-point vibrational energy (Hartree): 0.135811
Internal energy at 0 K (Hartree): -459.003369
Internal energy at 298.15 K (Hartree): -458.995135
Enthalpy at 298.15 K (Hartree): -458.994191
Free energy at 298.15 K (Hartree): -459.036415
Heat capacity at 298.15 K (cal/mol K): 30.944
Atomization energy at 0 K (kcal/mol): -1711.1015813441
Atomization energy at 298.15 K (kcal/mol): -1721.04383394
Atomization enthalpy at 298.15 K (kcal/mol): -1730.526749948
Atomization free energy at 298.15 K (kcal/mol): -1595.442260009