Molecule SMILES: OC1CCCC(=O)C1
Rotational constants A, B, C (GHz): 3.1555, 1.7222, 1.20498
Dipole moment mu (Debye): 1.6442
Isotropic polarizability alpha (Bohr^3): 67.97
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 993.3901
Zero-point vibrational energy (Hartree): 0.154805
Internal energy at 0 K (Hartree): -384.979251
Internal energy at 298.15 K (Hartree): -384.971579
Enthalpy at 298.15 K (Hartree): -384.970635
Free energy at 298.15 K (Hartree): -385.011202
Heat capacity at 298.15 K (cal/mol K): 29.402
Atomization energy at 0 K (kcal/mol): -1736.148603079
Atomization energy at 298.15 K (kcal/mol): -1747.332068477
Atomization enthalpy at 298.15 K (kcal/mol): -1757.408607999
Atomization free energy at 298.15 K (kcal/mol): -1615.8143396941